2-(1,1-Dimethylethyl) (1R,3S,4S)-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate

CAS: 291775-59-2 | C12H19NO4

Loading 3D structure...

CAS Registry Number: 291775-59-2

Molecular Formula: C12H19NO4

Molecular Mass: 241.29 g/mol

2-(1,1-Dimethylethyl) (1R,3S,4S)-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate

2-Azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 2-(1,1-dimethylethyl) ester, (1R,3S,4S)-

2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O

InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9-/m0/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	241.29 g/mol	CAS Common Chemistry
	241.28699999999995 g/mol	RDKit
	241.131408088 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)N1C(C(=O)O)C2CCC1C2	CAS Common Chemistry
InChI	InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9-/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=IFAMSTPTNRJBRG-YIZRAAEISA-N	CAS Common Chemistry
Name	2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate	CAS Common Chemistry
Heavy Atom Count	17	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	66.84 Å²	RDKit
LogP	1.859	RDKit
Molar Refractivity	60.625800000000034	RDKit