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

C19H22NO5- — CID 18389048

IUPAC(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@H]2C3)cc1OC
InChIInChI=1S/C19H23NO5/c1-24-14-6-3-11(9-15(14)25-2)7-8-20-18(21)16-12-4-5-13(10-12)17(16)19(22)23/h3-6,9,12-13,16-17H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,13-,16-,17-/m0/s1
InChIKeyREYPTNTVIZTNMC-PYTWLRIVSA-M
MW344.39 g/mol
LogP0.55
Rot. Bonds7

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

(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18389048) has the molecular formula C19H22NO5- and a molecular weight of 344.39 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18389048
Molecular FormulaC19H22NO5-
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@H]2C3)cc1OC
InChIInChI=1S/C19H23NO5/c1-24-14-6-3-11(9-15(14)25-2)7-8-20-18(21)16-12-4-5-13(10-12)17(16)19(22)23/h3-6,9,12-13,16-17H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,13-,16-,17-/m0/s1
InChIKeyREYPTNTVIZTNMC-PYTWLRIVSA-M
XLogP0.55
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11900848
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109138571
(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922455
6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
(2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28943713
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138589
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 18557569

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18389048) is (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1ccc(CCNC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@H]2C3)cc1OC.
What is the InChIKey of (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is REYPTNTVIZTNMC-PYTWLRIVSA-M. The full InChI is InChI=1S/C19H23NO5/c1-24-14-6-3-11(9-15(14)25-2)7-8-20-18(21)16-12-4-5-13(10-12)17(16)19(22)23/h3-6,9,12-13,16-17H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,13-,16-,17-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18389048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).