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

C19H23NO3 — CID 51354593

IUPACmethyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C(C(=O)NCCCc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H23NO3/c1-23-19(22)17-15-10-9-14(12-15)16(17)18(21)20-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,14-17H,5,8,11-12H2,1H3,(H,20,21)/t14-,15+,16?,17?/m0/s1
InChIKeyJPZIIDWLXKLHRX-NJINODPHSA-N
MW313.40 g/mol
LogP2.35
Rot. Bonds6

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

methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 51354593) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID51354593
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C(C(=O)NCCCc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H23NO3/c1-23-19(22)17-15-10-9-14(12-15)16(17)18(21)20-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,14-17H,5,8,11-12H2,1H3,(H,20,21)/t14-,15+,16?,17?/m0/s1
InChIKeyJPZIIDWLXKLHRX-NJINODPHSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
(1R,2S,3R,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51426046
(1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51426048
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720723

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 51354593) is methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C(C(=O)NCCCc2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JPZIIDWLXKLHRX-NJINODPHSA-N. The full InChI is InChI=1S/C19H23NO3/c1-23-19(22)17-15-10-9-14(12-15)16(17)18(21)20-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,14-17H,5,8,11-12H2,1H3,(H,20,21)/t14-,15+,16?,17?/m0/s1.
What are the key properties of methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 51354593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).