(1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C12H19NO4 — CID 138987815

IUPAC(1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-10(2,3)17-9(16)13-6-11(4)5-12(11,7-13)8(14)15/h5-7H2,1-4H3,(H,14,15)/t11-,12+/m1/s1
InChIKeyKELWIBBVOGIPNM-NEPJUHHUSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds1

About (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 138987815) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID138987815
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-10(2,3)17-9(16)13-6-11(4)5-12(11,7-13)8(14)15/h5-7H2,1-4H3,(H,14,15)/t11-,12+/m1/s1
InChIKeyKELWIBBVOGIPNM-NEPJUHHUSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 138987815) is (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@]2(C)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is KELWIBBVOGIPNM-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H19NO4/c1-10(2,3)17-9(16)13-6-11(4)5-12(11,7-13)8(14)15/h5-7H2,1-4H3,(H,14,15)/t11-,12+/m1/s1.
What are the key properties of (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 138987815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).