4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid

C16H16N2O3 — CID 59180209

IUPAC4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
SMILESNC(=O)c1cccc(CC2CCc3[nH]c(C(=O)O)cc32)c1
InChIInChI=1S/C16H16N2O3/c17-15(19)11-3-1-2-9(7-11)6-10-4-5-13-12(10)8-14(18-13)16(20)21/h1-3,7-8,10,18H,4-6H2,(H2,17,19)(H,20,21)
InChIKeyOFIQBMYNLHSIDS-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.08
Rot. Bonds4

About 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid

4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 59180209) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID59180209
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
SMILESNC(=O)c1cccc(CC2CCc3[nH]c(C(=O)O)cc32)c1
InChIInChI=1S/C16H16N2O3/c17-15(19)11-3-1-2-9(7-11)6-10-4-5-13-12(10)8-14(18-13)16(20)21/h1-3,7-8,10,18H,4-6H2,(H2,17,19)(H,20,21)
InChIKeyOFIQBMYNLHSIDS-UHFFFAOYSA-N
XLogP2.08
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid (CID 59180209) is 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid is NC(=O)c1cccc(CC2CCc3[nH]c(C(=O)O)cc32)c1.
What is the InChIKey of 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is OFIQBMYNLHSIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-15(19)11-3-1-2-9(7-11)6-10-4-5-13-12(10)8-14(18-13)16(20)21/h1-3,7-8,10,18H,4-6H2,(H2,17,19)(H,20,21).
What are the key properties of 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoylphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59180209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).