N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C15H19N3O3 — CID 102892967

IUPACN-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)C1NCC2CCCC21
InChIInChI=1S/C15H19N3O3/c19-15(14-13-6-2-4-11(13)9-16-14)17-8-10-3-1-5-12(7-10)18(20)21/h1,3,5,7,11,13-14,16H,2,4,6,8-9H2,(H,17,19)
InChIKeyXOXULIYXPIIAHF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.60
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102892967) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102892967
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC NameN-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)C1NCC2CCCC21
InChIInChI=1S/C15H19N3O3/c19-15(14-13-6-2-4-11(13)9-16-14)17-8-10-3-1-5-12(7-10)18(20)21/h1,3,5,7,11,13-14,16H,2,4,6,8-9H2,(H,17,19)
InChIKeyXOXULIYXPIIAHF-UHFFFAOYSA-N
XLogP1.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
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

2-amino-N-[(3-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 64824627
N-(2-fluoro-4-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892807
4-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63715680
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
CID 79519883
N-(furan-3-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893843
N-[(2-methoxyphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890133
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
N-(2,6-diethylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890146
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102892967) is N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is O=C(NCc1cccc([N+](=O)[O-])c1)C1NCC2CCCC21.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is XOXULIYXPIIAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-15(14-13-6-2-4-11(13)9-16-14)17-8-10-3-1-5-12(7-10)18(20)21/h1,3,5,7,11,13-14,16H,2,4,6,8-9H2,(H,17,19).
What are the key properties of N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 289.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102892967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).