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

C15H14NO3- — CID 6589422

IUPAC(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1ccccc1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H15NO3/c17-14(16-11-4-2-1-3-5-11)12-9-6-7-10(8-9)13(12)15(18)19/h1-7,9-10,12-13H,8H2,(H,16,17)(H,18,19)/p-1/t9-,10+,12+,13+/m1/s1
InChIKeyJSGFJQIPSAHMIO-URBCHYCLSA-M
MW256.28 g/mol
LogP0.81
Rot. Bonds3

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

(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 6589422) has the molecular formula C15H14NO3- and a molecular weight of 256.28 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID6589422
Molecular FormulaC15H14NO3-
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1ccccc1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H15NO3/c17-14(16-11-4-2-1-3-5-11)12-9-6-7-10(8-9)13(12)15(18)19/h1-7,9-10,12-13H,8H2,(H,16,17)(H,18,19)/p-1/t9-,10+,12+,13+/m1/s1
InChIKeyJSGFJQIPSAHMIO-URBCHYCLSA-M
XLogP0.81
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.81
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)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(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
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
(1R,2S,3R,4R)-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308787
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1R,2S,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11875536
(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
(1R,2R,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7470349
(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,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 6589422) is (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1ccccc1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JSGFJQIPSAHMIO-URBCHYCLSA-M. The full InChI is InChI=1S/C15H15NO3/c17-14(16-11-4-2-1-3-5-11)12-9-6-7-10(8-9)13(12)15(18)19/h1-7,9-10,12-13H,8H2,(H,16,17)(H,18,19)/p-1/t9-,10+,12+,13+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 256.28 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 6589422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).