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

C11H17NO4 — CID 17391878

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC2C1C(=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)
InChIKeyRTWMQNSZCUYSJJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds1

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

3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 17391878) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID17391878
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC2C1C(=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)
InChIKeyRTWMQNSZCUYSJJ-UHFFFAOYSA-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 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 17391878) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC2C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is RTWMQNSZCUYSJJ-UHFFFAOYSA-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).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
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 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 17391878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).