(3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C17H23N3O3 — CID 56954549

IUPAC(3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O3/c1-11(2)18-17(21)16-13-7-5-6-12(13)10-19(16)14-8-3-4-9-15(14)20(22)23/h3-4,8-9,11-13,16H,5-7,10H2,1-2H3,(H,18,21)/t12-,13-,16-/m0/s1
InChIKeyHKJYGTSYDDEYPB-XEZPLFJOSA-N
MW317.39 g/mol
LogP2.72
Rot. Bonds4

About (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 56954549) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID56954549
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O3/c1-11(2)18-17(21)16-13-7-5-6-12(13)10-19(16)14-8-3-4-9-15(14)20(22)23/h3-4,8-9,11-13,16H,5-7,10H2,1-2H3,(H,18,21)/t12-,13-,16-/m0/s1
InChIKeyHKJYGTSYDDEYPB-XEZPLFJOSA-N
XLogP2.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 56955230
2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892322
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
2-(2-chloro-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891990
(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95625612
methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
CID 20651268
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
morpholin-4-yl-[1-(2-nitrophenyl)pyrrolidin-2-yl]methanone
CID 56789582
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 56954549) is (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is HKJYGTSYDDEYPB-XEZPLFJOSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11(2)18-17(21)16-13-7-5-6-12(13)10-19(16)14-8-3-4-9-15(14)20(22)23/h3-4,8-9,11-13,16H,5-7,10H2,1-2H3,(H,18,21)/t12-,13-,16-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 56954549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).