(3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C21H27N3O2 — CID 128965687

IUPAC(3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCCc1noc(C)c1NC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C21H27N3O2/c1-3-18-19(15(2)26-23-18)22-20(25)21-11-7-10-17(21)13-24(14-21)12-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,22,25)/t17-,21-/m1/s1
InChIKeyBZOFBDQSFHVTFG-DYESRHJHSA-N
MW353.47 g/mol
LogP3.79
Rot. Bonds5

About (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 128965687) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID128965687
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCCc1noc(C)c1NC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C21H27N3O2/c1-3-18-19(15(2)26-23-18)22-20(25)21-11-7-10-17(21)13-24(14-21)12-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,22,25)/t17-,21-/m1/s1
InChIKeyBZOFBDQSFHVTFG-DYESRHJHSA-N
XLogP3.79
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

(3aS,6aR)-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088047
(3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 128972678
(3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 128970629
(3aS,6aR)-2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680039
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680021
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 128965687) is (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is CCc1noc(C)c1NC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is BZOFBDQSFHVTFG-DYESRHJHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-18-19(15(2)26-23-18)22-20(25)21-11-7-10-17(21)13-24(14-21)12-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,22,25)/t17-,21-/m1/s1.
What are the key properties of (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 128965687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).