trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C12H18N2O4 — CID 93378578

IUPACtrans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2C(=O)O)C1
InChIInChI=1S/C12H18N2O4/c1-7(15)13-8-3-2-4-14(6-8)11(16)9-5-10(9)12(17)18/h8-10H,2-6H2,1H3,(H,13,15)(H,17,18)/t8-,9+,10+/m1/s1
InChIKeyABYGQSMFNBOJIC-UTLUCORTSA-N
MW254.29 g/mol
LogP-0.17
Rot. Bonds3

About trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 93378578) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID93378578
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nametrans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2C(=O)O)C1
InChIInChI=1S/C12H18N2O4/c1-7(15)13-8-3-2-4-14(6-8)11(16)9-5-10(9)12(17)18/h8-10H,2-6H2,1H3,(H,13,15)(H,17,18)/t8-,9+,10+/m1/s1
InChIKeyABYGQSMFNBOJIC-UTLUCORTSA-N
XLogP-0.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 93378578) is trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid is CC(=O)N[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2C(=O)O)C1.
What is the InChIKey of trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is ABYGQSMFNBOJIC-UTLUCORTSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(15)13-8-3-2-4-14(6-8)11(16)9-5-10(9)12(17)18/h8-10H,2-6H2,1H3,(H,13,15)(H,17,18)/t8-,9+,10+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3R)-3-acetamidopiperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93378578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).