(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H25N3O4 — CID 122002296

IUPAC(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCCN(c2ccccc2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O4/c24-17-16(9-5-11-23(17)15-7-2-1-3-8-15)21-19(27)22-12-14-6-4-10-20(14,13-22)18(25)26/h1-3,7-8,14,16H,4-6,9-13H2,(H,21,27)(H,25,26)/t14-,16?,20+/m0/s1
InChIKeyOTVRYHWQNCFHBO-MEYYYXTJSA-N
MW371.44 g/mol
LogP2.08
Rot. Bonds3

About (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122002296) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122002296
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCCN(c2ccccc2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O4/c24-17-16(9-5-11-23(17)15-7-2-1-3-8-15)21-19(27)22-12-14-6-4-10-20(14,13-22)18(25)26/h1-3,7-8,14,16H,4-6,9-13H2,(H,21,27)(H,25,26)/t14-,16?,20+/m0/s1
InChIKeyOTVRYHWQNCFHBO-MEYYYXTJSA-N
XLogP2.08
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005442
(3aS,6aR)-2-[[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013625
1-[[(3R)-2-oxo-1-phenylpiperidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590960
(3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011667
(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008510
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002808
(3aS,6aR)-2-[(3-methyl-1-phenylpyrazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089226
(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119185398

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122002296) is (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC1CCCN(c2ccccc2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OTVRYHWQNCFHBO-MEYYYXTJSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-17-16(9-5-11-23(17)15-7-2-1-3-8-15)21-19(27)22-12-14-6-4-10-20(14,13-22)18(25)26/h1-3,7-8,14,16H,4-6,9-13H2,(H,21,27)(H,25,26)/t14-,16?,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122002296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).