chempirical

(S)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester

C11H19NO4CAS 313706-15-9229.28 g/mol

Open in Covalent MOL file
OONOO
CarbamateEster

Properties

Molecular formula
C11H19NO4
Molar mass
229.28 g/mol
Exact mass
229.1314 Da
logP
1.42Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
313706-15-9
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)C(=O)OC
InChIKey
LIWFYAVKYUQMRE-QMMMGPOBSA-N
InChI
InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-5-8(7-12)9(13)15-4/h8H,5-7H2,1-4H3/t8-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with (S)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate122684-33-7Stereo not defined

Similar compounds

Methyl N-boc-piperidine-3-carboxylate148763-41-187 % similar 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-184 % similar 1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate610791-05-478 % similar 1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate170844-49-271 % similar tert-Butyl 3-carbamoylpyrrolidine-1-carboxylate122684-34-864 % similar (3S)-1-[(tert-Butoxy)carbonyl]pyrrolidine-3-carboxylic acid140148-70-564 % similar 1-(1,1-Dimethylethyl) (3R)-1,3-pyrrolidinedicarboxylate72925-16-764 % similar 1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate129799-08-262 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-6 (S)-(-)-3-tert-Butoxycarbonyl-4-formyl-2,2-dimethyl-1,3-oxazolidine102308-32-7 (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid103336-06-7 L-Glutamic acid 5-cyclohexyl ester112471-82-6 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-9 Methyl cis-3-(boc-amino)C...142733-63-9 (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook