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

C14H16FN3O3 — CID 102890637

IUPACN-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)C1NCC2CCCC21
InChIInChI=1S/C14H16FN3O3/c15-11-5-4-9(18(20)21)6-12(11)17-14(19)13-10-3-1-2-8(10)7-16-13/h4-6,8,10,13,16H,1-3,7H2,(H,17,19)
InChIKeyWLGWUMGCRUVADU-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.06
Rot. Bonds3

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

N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102890637) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102890637
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC NameN-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)C1NCC2CCCC21
InChIInChI=1S/C14H16FN3O3/c15-11-5-4-9(18(20)21)6-12(11)17-14(19)13-10-3-1-2-8(10)7-16-13/h4-6,8,10,13,16H,1-3,7H2,(H,17,19)
InChIKeyWLGWUMGCRUVADU-UHFFFAOYSA-N
XLogP2.06
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.06
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

N-(2-fluoro-4-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892807
N-(2,5-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890193
N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890991
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
N-(2,3,5-trifluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892995
N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892967
3-amino-N-(2-fluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 63042162
N-(3-fluoro-4-hydroxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893200
N-(2-fluoro-5-nitrophenyl)oxolane-2-carboxamide
CID 3283180
N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60528238
N-(3-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890291
4-ethyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide
CID 114428072

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102890637) is N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)C1NCC2CCCC21.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is WLGWUMGCRUVADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c15-11-5-4-9(18(20)21)6-12(11)17-14(19)13-10-3-1-2-8(10)7-16-13/h4-6,8,10,13,16H,1-3,7H2,(H,17,19).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 293.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102890637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).