(1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid

C15H20N2O3 — CID 138018244

IUPAC(1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCc1[nH]ccc1C(=O)N[C@@H]1C[C@@H]2CC(C(=O)O)C[C@@H]21
InChIInChI=1S/C15H20N2O3/c1-2-12-10(3-4-16-12)14(18)17-13-7-8-5-9(15(19)20)6-11(8)13/h3-4,8-9,11,13,16H,2,5-7H2,1H3,(H,17,18)(H,19,20)/t8-,9?,11-,13+/m0/s1
InChIKeyVMDTWZQEFKEXOB-UBLNBIJKSA-N
MW276.34 g/mol
LogP1.81
Rot. Bonds4

About (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid

(1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 138018244) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID138018244
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCc1[nH]ccc1C(=O)N[C@@H]1C[C@@H]2CC(C(=O)O)C[C@@H]21
InChIInChI=1S/C15H20N2O3/c1-2-12-10(3-4-16-12)14(18)17-13-7-8-5-9(15(19)20)6-11(8)13/h3-4,8-9,11,13,16H,2,5-7H2,1H3,(H,17,18)(H,19,20)/t8-,9?,11-,13+/m0/s1
InChIKeyVMDTWZQEFKEXOB-UBLNBIJKSA-N
XLogP1.81
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-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 (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid (CID 138018244) is (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid is CCc1[nH]ccc1C(=O)N[C@@H]1C[C@@H]2CC(C(=O)O)C[C@@H]21.
What is the InChIKey of (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is VMDTWZQEFKEXOB-UBLNBIJKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-12-10(3-4-16-12)14(18)17-13-7-8-5-9(15(19)20)6-11(8)13/h3-4,8-9,11,13,16H,2,5-7H2,1H3,(H,17,18)(H,19,20)/t8-,9?,11-,13+/m0/s1.
What are the key properties of (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
(1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-[(2-ethyl-1H-pyrrole-3-carbonyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 138018244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).