3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H21NO4 — CID 17265803

IUPAC3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cccc(C(C)NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C18H21NO4/c1-10(11-4-3-5-14(9-11)23-2)19-17(20)15-12-6-7-13(8-12)16(15)18(21)22/h3-7,9-10,12-13,15-16H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyVRRUHDHYBXPDFY-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.40
Rot. Bonds5

About 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 17265803) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID17265803
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cccc(C(C)NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C18H21NO4/c1-10(11-4-3-5-14(9-11)23-2)19-17(20)15-12-6-7-13(8-12)16(15)18(21)22/h3-7,9-10,12-13,15-16H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyVRRUHDHYBXPDFY-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
5-[[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688768
(2R,5S)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945502
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 45330660
trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716098
2-[1-(3-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978075
cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716099
(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124865201
(1R,2R,3R,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714301

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 17265803) is 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cccc(C(C)NC(=O)C2C3C=CC(C3)C2C(=O)O)c1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VRRUHDHYBXPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10(11-4-3-5-14(9-11)23-2)19-17(20)15-12-6-7-13(8-12)16(15)18(21)22/h3-7,9-10,12-13,15-16H,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 17265803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).