(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H13FNO3- — CID 2166723

IUPAC(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(F)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H14FNO3/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)/p-1/t8-,9+,12+,13-/m0/s1
InChIKeyNHTGKYUWYFNJEU-ZFWZSOMGSA-M
MW274.27 g/mol
LogP0.95
Rot. Bonds3

About (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 2166723) has the molecular formula C15H13FNO3- and a molecular weight of 274.27 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID2166723
Molecular FormulaC15H13FNO3-
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(F)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H14FNO3/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)/p-1/t8-,9+,12+,13-/m0/s1
InChIKeyNHTGKYUWYFNJEU-ZFWZSOMGSA-M
XLogP0.95
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1R,2S,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11875536
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
(1R,2S,3S,4S)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879889
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936463
(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1100687
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1S,2S,3S,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308967
(1S,2R,3R,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308969

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 2166723) is (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(F)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NHTGKYUWYFNJEU-ZFWZSOMGSA-M. The full InChI is InChI=1S/C15H14FNO3/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)/p-1/t8-,9+,12+,13-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 274.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 2166723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).