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

C16H16NO3- — CID 7034679

IUPAC(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C16H17NO3/c1-9-3-2-4-12(7-9)17-15(18)13-10-5-6-11(8-10)14(13)16(19)20/h2-7,10-11,13-14H,8H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,11+,13-,14-/m0/s1
InChIKeyJIXWTVJWDIUOQC-XCCSTKFXSA-M
MW270.31 g/mol
LogP1.12
Rot. Bonds3

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

(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 7034679) has the molecular formula C16H16NO3- and a molecular weight of 270.31 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID7034679
Molecular FormulaC16H16NO3-
Molecular Weight270.31 g/mol
Exact Mass270.11
IUPAC Name(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C16H17NO3/c1-9-3-2-4-12(7-9)17-15(18)13-10-5-6-11(8-10)14(13)16(19)20/h2-7,10-11,13-14H,8H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,11+,13-,14-/m0/s1
InChIKeyJIXWTVJWDIUOQC-XCCSTKFXSA-M
XLogP1.12
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.12
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

2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1R,2S,3R,4R)-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308787
(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
(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-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11904425
(1R,2S,3S,4S)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879889
(1R,2R,3S,4S)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555574
(1S,2R,3R,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894891
(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894890
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 7034679) is (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JIXWTVJWDIUOQC-XCCSTKFXSA-M. The full InChI is InChI=1S/C16H17NO3/c1-9-3-2-4-12(7-9)17-15(18)13-10-5-6-11(8-10)14(13)16(19)20/h2-7,10-11,13-14H,8H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,11+,13-,14-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 7034679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).