(1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H21NO4 — CID 51426048

IUPAC(1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccccc1CCNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H21NO4/c1-23-14-5-3-2-4-11(14)8-9-19-17(20)15-12-6-7-13(10-12)16(15)18(21)22/h2-7,12-13,15-16H,8-10H2,1H3,(H,19,20)(H,21,22)/t12-,13+,15+,16+/m1/s1
InChIKeySLNSYUDSUIAHEX-VRKREXBASA-N
MW315.37 g/mol
LogP1.88
Rot. Bonds6

About (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51426048) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51426048
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccccc1CCNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H21NO4/c1-23-14-5-3-2-4-11(14)8-9-19-17(20)15-12-6-7-13(10-12)16(15)18(21)22/h2-7,12-13,15-16H,8-10H2,1H3,(H,19,20)(H,21,22)/t12-,13+,15+,16+/m1/s1
InChIKeySLNSYUDSUIAHEX-VRKREXBASA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.88
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,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51426046
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
cis-(1R,2S)-2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124674779
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106259952
2-N-[2-(2-methoxyphenyl)ethyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109137821
N-[2-(2-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 113411784
methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51354593
trans-(1S,2S)-N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94164156
N-[2-(2-methoxyphenyl)ethyl]-5-methylpiperidine-3-carboxamide
CID 106261488
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
(1R,2S,3R,4R)-3-[(2-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292046

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51426048) is (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccccc1CCNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SLNSYUDSUIAHEX-VRKREXBASA-N. The full InChI is InChI=1S/C18H21NO4/c1-23-14-5-3-2-4-11(14)8-9-19-17(20)15-12-6-7-13(10-12)16(15)18(21)22/h2-7,12-13,15-16H,8-10H2,1H3,(H,19,20)(H,21,22)/t12-,13+,15+,16+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51426048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).