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

C16H17N2O3- — CID 50936509

IUPAC(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCCc2ccncc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18N2O3/c19-15(18-8-5-10-3-6-17-7-4-10)13-11-1-2-12(9-11)14(13)16(20)21/h1-4,6-7,11-14H,5,8-9H2,(H,18,19)(H,20,21)/p-1/t11-,12+,13+,14-/m0/s1
InChIKeyRPUZUGCWRTXDBT-DGAVXFQQSA-M
MW285.32 g/mol
LogP-0.07
Rot. Bonds5

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

(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 50936509) has the molecular formula C16H17N2O3- and a molecular weight of 285.32 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID50936509
Molecular FormulaC16H17N2O3-
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCCc2ccncc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18N2O3/c19-15(18-8-5-10-3-6-17-7-4-10)13-11-1-2-12(9-11)14(13)16(20)21/h1-4,6-7,11-14H,5,8-9H2,(H,18,19)(H,20,21)/p-1/t11-,12+,13+,14-/m0/s1
InChIKeyRPUZUGCWRTXDBT-DGAVXFQQSA-M
XLogP-0.07
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3564825
(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389048
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
(1R,2S,3S,4S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922549
(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555130
(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 18557569
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate
CID 11922542
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11896387
(1R,2R,3R,4S)-2-N,3-N-dipropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 131880221

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 50936509) is (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)NCCc2ccncc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RPUZUGCWRTXDBT-DGAVXFQQSA-M. The full InChI is InChI=1S/C16H18N2O3/c19-15(18-8-5-10-3-6-17-7-4-10)13-11-1-2-12(9-11)14(13)16(20)21/h1-4,6-7,11-14H,5,8-9H2,(H,18,19)(H,20,21)/p-1/t11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 285.32 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 50936509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).