(2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C11H17NO4 — CID 67319599

IUPAC(2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC2[C@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6?,7?,8-/m0/s1
InChIKeyRTWMQNSZCUYSJJ-RRQHEKLDSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds1

About (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 67319599) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID67319599
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC2[C@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6?,7?,8-/m0/s1
InChIKeyRTWMQNSZCUYSJJ-RRQHEKLDSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 67319599) is (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC2[C@H]1C(=O)O.
What is the InChIKey of (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is RTWMQNSZCUYSJJ-RRQHEKLDSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-6-4-7(6)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 (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 67319599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).