(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H27N3O4 — CID 120681943

IUPAC(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccccc1)N1CCCC(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C21H27N3O4/c25-18(24-13-16-7-4-10-21(16,14-24)19(26)27)15-6-5-11-23(12-15)20(28)22-17-8-2-1-3-9-17/h1-3,8-9,15-16H,4-7,10-14H2,(H,22,28)(H,26,27)/t15?,16-,21+/m0/s1
InChIKeyBHERMPHDKMBHGU-XLHBHFNASA-N
MW385.46 g/mol
LogP2.64
Rot. Bonds3

About (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120681943) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120681943
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccccc1)N1CCCC(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C21H27N3O4/c25-18(24-13-16-7-4-10-21(16,14-24)19(26)27)15-6-5-11-23(12-15)20(28)22-17-8-2-1-3-9-17/h1-3,8-9,15-16H,4-7,10-14H2,(H,22,28)(H,26,27)/t15?,16-,21+/m0/s1
InChIKeyBHERMPHDKMBHGU-XLHBHFNASA-N
XLogP2.64
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-(1-benzoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682365
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-[[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013625
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683921
(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 119632537

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120681943) is (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1ccccc1)N1CCCC(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1.
What is the InChIKey of (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BHERMPHDKMBHGU-XLHBHFNASA-N. The full InChI is InChI=1S/C21H27N3O4/c25-18(24-13-16-7-4-10-21(16,14-24)19(26)27)15-6-5-11-23(12-15)20(28)22-17-8-2-1-3-9-17/h1-3,8-9,15-16H,4-7,10-14H2,(H,22,28)(H,26,27)/t15?,16-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120681943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).