(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide

C14H19N3O — CID 43596677

IUPAC(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C14H19N3O/c1-10-2-4-12(5-3-10)16-14(18)17-7-6-11-8-15-9-13(11)17/h2-5,11,13,15H,6-9H2,1H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyGWYMPFNYXKXZND-WCQYABFASA-N
MW245.33 g/mol
LogP1.82
Rot. Bonds1

About (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide

(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide (PubChem CID 43596677) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
PubChem CID43596677
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C14H19N3O/c1-10-2-4-12(5-3-10)16-14(18)17-7-6-11-8-15-9-13(11)17/h2-5,11,13,15H,6-9H2,1H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyGWYMPFNYXKXZND-WCQYABFASA-N
XLogP1.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(3-fluorophenyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 156607909
N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 107654343
(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride
CID 154900922
(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
CID 95770882
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 118778108
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]butan-1-one
CID 43594752
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 124652211
(2R)-2,5-dimethyl-N-(4-methylphenyl)piperidine-1-carboxamide
CID 143234820
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 43594569
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 70768563

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The IUPAC name of (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide (CID 43596677) is (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The canonical SMILES for (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@H]3CNC[C@H]32)cc1.
What is the InChIKey of (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The InChIKey is GWYMPFNYXKXZND-WCQYABFASA-N. The full InChI is InChI=1S/C14H19N3O/c1-10-2-4-12(5-3-10)16-14(18)17-7-6-11-8-15-9-13(11)17/h2-5,11,13,15H,6-9H2,1H3,(H,16,18)/t11-,13+/m0/s1.
What are the key properties of (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide has a molecular weight of 245.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide is sourced from PubChem (CID 43596677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).