(3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C22H31N3O3 — CID 122010859

IUPAC(3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CCCN1Cc1ccccc1
InChIInChI=1S/C22H31N3O3/c1-21(10-6-12-25(21)13-17-7-3-2-4-8-17)15-23-20(28)24-14-18-9-5-11-22(18,16-24)19(26)27/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,23,28)(H,26,27)/t18-,21?,22+/m0/s1
InChIKeyNHDGAYSDEQMOPW-IDTFUIECSA-N
MW385.51 g/mol
LogP2.94
Rot. Bonds5

About (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122010859) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122010859
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CCCN1Cc1ccccc1
InChIInChI=1S/C22H31N3O3/c1-21(10-6-12-25(21)13-17-7-3-2-4-8-17)15-23-20(28)24-14-18-9-5-11-22(18,16-24)19(26)27/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,23,28)(H,26,27)/t18-,21?,22+/m0/s1
InChIKeyNHDGAYSDEQMOPW-IDTFUIECSA-N
XLogP2.94
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea
CID 99703649
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681943
(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-[[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010355
N-[4-[(1-benzyl-2-methylpyrrolidin-2-yl)methylamino]cyclohexyl]acetamide
CID 119034343
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[2-(1-hydroxycyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013769
(3aS,6aR)-2-[2-(2,3-dihydro-1H-inden-1-yl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015915
(3aS,6aR)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076491
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122010859) is (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC1(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CCCN1Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NHDGAYSDEQMOPW-IDTFUIECSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-21(10-6-12-25(21)13-17-7-3-2-4-8-17)15-23-20(28)24-14-18-9-5-11-22(18,16-24)19(26)27/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,23,28)(H,26,27)/t18-,21?,22+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 385.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122010859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).