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

C20H24N2O4 — CID 98251749

IUPAC(1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)CNC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C20H24N2O4/c1-11(2)10-21-18(23)12-5-7-15(8-6-12)22-19(24)16-13-3-4-14(9-13)17(16)20(25)26/h3-8,11,13-14,16-17H,9-10H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-,14-,16+,17-/m0/s1
InChIKeyUEUFCKLVWDETJQ-DIECFANBSA-N
MW356.42 g/mol
LogP2.53
Rot. Bonds6

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

(1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98251749) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98251749
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)CNC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C20H24N2O4/c1-11(2)10-21-18(23)12-5-7-15(8-6-12)22-19(24)16-13-3-4-14(9-13)17(16)20(25)26/h3-8,11,13-14,16-17H,9-10H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-,14-,16+,17-/m0/s1
InChIKeyUEUFCKLVWDETJQ-DIECFANBSA-N
XLogP2.53
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 ≤ 52.53
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,3S,4R)-3-[[4-(ethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124823877
(1R,2S,3R,4R)-3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98431638
3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797518
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
(1R,2S,3R,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98378310
3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56796384
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797500
(1R,2R,3R,4R)-3-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724990
6-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56816645
4-(cyclobutanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 47309837
(1R,2S,3R,4R)-3-[[4-(diethylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274123

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98251749) is (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)CNC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UEUFCKLVWDETJQ-DIECFANBSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-11(2)10-21-18(23)12-5-7-15(8-6-12)22-19(24)16-13-3-4-14(9-13)17(16)20(25)26/h3-8,11,13-14,16-17H,9-10H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-,14-,16+,17-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98251749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).