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

C19H22N2O4 — CID 124822416

IUPAC(1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)C(=O)Nc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C19H22N2O4/c1-10(2)17(22)20-13-4-3-5-14(9-13)21-18(23)15-11-6-7-12(8-11)16(15)19(24)25/h3-7,9-12,15-16H,8H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t11-,12-,15-,16+/m0/s1
InChIKeyRTVKREQPQJLIJB-GVAFMPQTSA-N
MW342.40 g/mol
LogP2.74
Rot. Bonds5

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

(1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124822416) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124822416
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)C(=O)Nc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C19H22N2O4/c1-10(2)17(22)20-13-4-3-5-14(9-13)21-18(23)15-11-6-7-12(8-11)16(15)19(24)25/h3-7,9-12,15-16H,8H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t11-,12-,15-,16+/m0/s1
InChIKeyRTVKREQPQJLIJB-GVAFMPQTSA-N
XLogP2.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.74
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

3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 167827345
(1R,2R,3S,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100849843
(1R,2R,3R,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124729516
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098
(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6589429
(1S,2R,3S,4R)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50903457
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903
3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3097308

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124822416) is (1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)C(=O)Nc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RTVKREQPQJLIJB-GVAFMPQTSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-10(2)17(22)20-13-4-3-5-14(9-13)21-18(23)15-11-6-7-12(8-11)16(15)19(24)25/h3-7,9-12,15-16H,8H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t11-,12-,15-,16+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.74, 5 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-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124822416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).