(1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C12H17N3O4 — CID 122572871

IUPAC(1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCN1CCN(CC(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)C1=O
InChIInChI=1S/C12H17N3O4/c1-13-2-3-14(12(13)19)6-9(16)15-4-7-8(5-15)10(7)11(17)18/h7-8,10H,2-6H2,1H3,(H,17,18)/t7-,8+,10?
InChIKeyLXAZOUONLXLSKW-JWHQNHQBSA-N
MW267.28 g/mol
LogP-0.86
Rot. Bonds3

About (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 122572871) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID122572871
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCN1CCN(CC(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)C1=O
InChIInChI=1S/C12H17N3O4/c1-13-2-3-14(12(13)19)6-9(16)15-4-7-8(5-15)10(7)11(17)18/h7-8,10H,2-6H2,1H3,(H,17,18)/t7-,8+,10?
InChIKeyLXAZOUONLXLSKW-JWHQNHQBSA-N
XLogP-0.86
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 122572871) is (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CN1CCN(CC(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)C1=O.
What is the InChIKey of (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is LXAZOUONLXLSKW-JWHQNHQBSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-13-2-3-14(12(13)19)6-9(16)15-4-7-8(5-15)10(7)11(17)18/h7-8,10H,2-6H2,1H3,(H,17,18)/t7-,8+,10?.
What are the key properties of (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 122572871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).