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

C20H18NO4- — CID 11904425

IUPAC(1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(-c2cccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3C4)c2)o1
InChIInChI=1S/C20H19NO4/c1-11-5-8-16(25-11)12-3-2-4-15(10-12)21-19(22)17-13-6-7-14(9-13)18(17)20(23)24/h2-8,10,13-14,17-18H,9H2,1H3,(H,21,22)(H,23,24)/p-1/t13-,14+,17+,18+/m1/s1
InChIKeyVAMWDEDFRKPIHI-BODMPHMZSA-M
MW336.37 g/mol
LogP2.38
Rot. Bonds4

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

(1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11904425) has the molecular formula C20H18NO4- and a molecular weight of 336.37 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11904425
Molecular FormulaC20H18NO4-
Molecular Weight336.37 g/mol
Exact Mass336.12
IUPAC Name(1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(-c2cccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3C4)c2)o1
InChIInChI=1S/C20H19NO4/c1-11-5-8-16(25-11)12-3-2-4-15(10-12)21-19(22)17-13-6-7-14(9-13)18(17)20(23)24/h2-8,10,13-14,17-18H,9H2,1H3,(H,21,22)(H,23,24)/p-1/t13-,14+,17+,18+/m1/s1
InChIKeyVAMWDEDFRKPIHI-BODMPHMZSA-M
XLogP2.38
TPSA82.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308967
(1R,2S,3R,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555344
(1S,2R,3R,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308969
(1R,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306797
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1R,2S,3S,4S)-3-[[2-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11860862
(1R,2S,3R,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11904422
(1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1391226
(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,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11904425) is (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1ccc(-c2cccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3C4)c2)o1.
What is the InChIKey of (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VAMWDEDFRKPIHI-BODMPHMZSA-M. The full InChI is InChI=1S/C20H19NO4/c1-11-5-8-16(25-11)12-3-2-4-15(10-12)21-19(22)17-13-6-7-14(9-13)18(17)20(23)24/h2-8,10,13-14,17-18H,9H2,1H3,(H,21,22)(H,23,24)/p-1/t13-,14+,17+,18+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11904425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).