4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid

C19H22N2O4 — CID 12894350

IUPAC4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC1(C)CC(C)(C(N)=O)c2c1c(CO)n(-c1ccccc1)c2C(=O)O
InChIInChI=1S/C19H22N2O4/c1-18(2)10-19(3,17(20)25)14-13(18)12(9-22)21(15(14)16(23)24)11-7-5-4-6-8-11/h4-8,22H,9-10H2,1-3H3,(H2,20,25)(H,23,24)
InChIKeyBABHZJURRSAWSC-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.09
Rot. Bonds4

About 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid

4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 12894350) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID12894350
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC1(C)CC(C)(C(N)=O)c2c1c(CO)n(-c1ccccc1)c2C(=O)O
InChIInChI=1S/C19H22N2O4/c1-18(2)10-19(3,17(20)25)14-13(18)12(9-22)21(15(14)16(23)24)11-7-5-4-6-8-11/h4-8,22H,9-10H2,1-3H3,(H2,20,25)(H,23,24)
InChIKeyBABHZJURRSAWSC-UHFFFAOYSA-N
XLogP2.09
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 12894350) is 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid is CC1(C)CC(C)(C(N)=O)c2c1c(CO)n(-c1ccccc1)c2C(=O)O.
What is the InChIKey of 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is BABHZJURRSAWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-18(2)10-19(3,17(20)25)14-13(18)12(9-22)21(15(14)16(23)24)11-7-5-4-6-8-11/h4-8,22H,9-10H2,1-3H3,(H2,20,25)(H,23,24).
What are the key properties of 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-1-(hydroxymethyl)-4,6,6-trimethyl-2-phenyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 12894350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).