(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide

C14H15FN2O3 — CID 737724

IUPAC(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H15FN2O3/c15-12-4-3-10(7-13(12)17(19)20)16-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,16,18)/t8-,9+,11+/m0/s1
InChIKeyJGBBQPNRTHIWRY-IQJOONFLSA-N
MW278.28 g/mol
LogP3.11
Rot. Bonds3

About (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 737724) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID737724
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H15FN2O3/c15-12-4-3-10(7-13(12)17(19)20)16-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,16,18)/t8-,9+,11+/m0/s1
InChIKeyJGBBQPNRTHIWRY-IQJOONFLSA-N
XLogP3.11
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1S,2S,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7065620
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 51163873
N-(3-cyano-4-fluorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 55057825
3-amino-N-(4-fluoro-3-nitrophenyl)cyclopentane-1-carboxamide
CID 66010185
N-(3-fluoro-4-propan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 167232925
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
cis-(1R,2S)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 99718466
trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 99718464
N-(4-fluoro-3-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43708447
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
N-[4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124816
(1R,2R,4R)-N-(3-chloro-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51027350

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 737724) is (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JGBBQPNRTHIWRY-IQJOONFLSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-12-4-3-10(7-13(12)17(19)20)16-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,16,18)/t8-,9+,11+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 278.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 737724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).