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

C20H24N2O4 — CID 124805809

IUPAC(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCC(=O)Nc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C
InChIInChI=1S/C20H24N2O4/c1-3-5-16(23)21-14-6-4-7-15(11(14)2)22-19(24)17-12-8-9-13(10-12)18(17)20(25)26/h4,6-9,12-13,17-18H,3,5,10H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,17-,18+/m0/s1
InChIKeyOUKGZZLNSMXVBD-DSIZOQBWSA-N
MW356.42 g/mol
LogP3.20
Rot. Bonds6

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

(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124805809) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124805809
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCC(=O)Nc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C
InChIInChI=1S/C20H24N2O4/c1-3-5-16(23)21-14-6-4-7-15(11(14)2)22-19(24)17-12-8-9-13(10-12)18(17)20(25)26/h4,6-9,12-13,17-18H,3,5,10H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,17-,18+/m0/s1
InChIKeyOUKGZZLNSMXVBD-DSIZOQBWSA-N
XLogP3.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 95044155
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1R,2S,3R,4R)-3-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140529
(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
(1R,2S,3R,4R)-3-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449078
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(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-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2S,3R,4R)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98463451

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124805809) is (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCC(=O)Nc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C.
What is the InChIKey of (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OUKGZZLNSMXVBD-DSIZOQBWSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-5-16(23)21-14-6-4-7-15(11(14)2)22-19(24)17-12-8-9-13(10-12)18(17)20(25)26/h4,6-9,12-13,17-18H,3,5,10H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,17-,18+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124805809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).