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

C17H25N3O3 — CID 122013257

IUPAC(3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#CC1CCC(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CC1
InChIInChI=1S/C17H25N3O3/c18-8-12-3-5-13(6-4-12)9-19-16(23)20-10-14-2-1-7-17(14,11-20)15(21)22/h12-14H,1-7,9-11H2,(H,19,23)(H,21,22)/t12?,13?,14-,17+/m0/s1
InChIKeyVPGRAMGUAZZYCI-TXBNBULBSA-N
MW319.41 g/mol
LogP2.21
Rot. Bonds3

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

(3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122013257) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122013257
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#CC1CCC(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CC1
InChIInChI=1S/C17H25N3O3/c18-8-12-3-5-13(6-4-12)9-19-16(23)20-10-14-2-1-7-17(14,11-20)15(21)22/h12-14H,1-7,9-11H2,(H,19,23)(H,21,22)/t12?,13?,14-,17+/m0/s1
InChIKeyVPGRAMGUAZZYCI-TXBNBULBSA-N
XLogP2.21
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[2-(1-hydroxycyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013769
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-[2-(1-fluorocyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014320
(3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005830
(3aS,6aR)-2-[(2-cyclopropyl-2-methoxypropyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014959
(3aS,6aR)-2-(2-tert-butylsulfanylethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000382
(3aS,6aR)-2-[2-(methylsulfamoyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011121
(3aS,6aR)-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009171
(3aS,6aR)-2-[(4-prop-2-ynoxyphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016548
(3aS,6aR)-2-[2-(2-methylbutan-2-yloxy)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122017192
(3aS,6aR)-2-[2-(2,6-dimethyloxan-4-yl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013663

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122013257) is (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is N#CC1CCC(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CC1.
What is the InChIKey of (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VPGRAMGUAZZYCI-TXBNBULBSA-N. The full InChI is InChI=1S/C17H25N3O3/c18-8-12-3-5-13(6-4-12)9-19-16(23)20-10-14-2-1-7-17(14,11-20)15(21)22/h12-14H,1-7,9-11H2,(H,19,23)(H,21,22)/t12?,13?,14-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122013257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).