1,1-Dimethylethyl (2R,5R)-5-(Hydroxymethyl)-2-Methyl-1-Piperazinecarboxylate

CAS: 1403898-64-5 | C11H22N2O3

Loading 3D structure...

CAS Registry Number: 1403898-64-5

Molecular Formula: C11H22N2O3

Molecular Mass: 230.31 g/mol

1,1-Dimethylethyl (2R,5R)-5-(Hydroxymethyl)-2-Methyl-1-Piperazinecarboxylate

1-Piperazinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, 1,1-dimethylethyl ester, (2R,5R)-

1,1-Dimethylethyl (2R,5R)-5-(hydroxymethyl)-2-methyl-1-piperazinecarboxylate

C[C@@H]1CN[C@@H](CO)CN1C(=O)OC(C)(C)C

InChI=1S/C11H22N2O3/c1-8-5-12-9(7-14)6-13(8)10(15)16-11(2,3)4/h8-9,12,14H,5-7H2,1-4H3/t8-,9-/m1/s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	230.31 g/mol	CAS Common Chemistry
	230.30799999999996 g/mol	RDKit
	230.163042564 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)N1CC(NCC1C)CO	CAS Common Chemistry
InChI	InChI=1S/C11H22N2O3/c1-8-5-12-9(7-14)6-13(8)10(15)16-11(2,3)4/h8-9,12,14H,5-7H2,1-4H3/t8-,9-/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=OCHKRKFPKUAHGF-RKDXNWHRSA-N	CAS Common Chemistry
Name	1,1-Dimethylethyl (2R,5R)-5-(hydroxymethyl)-2-methyl-1-piperazinecarboxylate	CAS Common Chemistry
Heavy Atom Count	16	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	61.8 Å²	RDKit
LogP	0.5760999999999998	RDKit
Molar Refractivity	61.278500000000044	RDKit