(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

C11H17NO4 — CID 130774390

IUPAC(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6?,7?,8-/m0/s1
InChIKeyRAOHNBRXEIPXBB-RRQHEKLDSA-N
MW227.26 g/mol
LogP1.47
Rot. Bonds1

About (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (PubChem CID 130774390) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
PubChem CID130774390
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6?,7?,8-/m0/s1
InChIKeyRAOHNBRXEIPXBB-RRQHEKLDSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 155291574
(4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90985592
(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565067
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
CID 90415509
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565095

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (CID 130774390) is (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is CC(C)(C)OC(=O)N1C2CC(C2)[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The InChIKey is RAOHNBRXEIPXBB-RRQHEKLDSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6?,7?,8-/m0/s1.
What are the key properties of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is sourced from PubChem (CID 130774390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).