(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C23H21N2O4- — CID 11904433

IUPAC(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C23H22N2O4/c1-13-11-17(9-10-18(13)25-21(26)14-5-3-2-4-6-14)24-22(27)19-15-7-8-16(12-15)20(19)23(28)29/h2-11,15-16,19-20H,12H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t15-,16+,19-,20+/m1/s1
InChIKeyVNGFUQXRTGDEKL-GJJHYRHESA-M
MW389.43 g/mol
LogP2.37
Rot. Bonds5

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

(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11904433) has the molecular formula C23H21N2O4- and a molecular weight of 389.43 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11904433
Molecular FormulaC23H21N2O4-
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C23H22N2O4/c1-13-11-17(9-10-18(13)25-21(26)14-5-3-2-4-6-14)24-22(27)19-15-7-8-16(12-15)20(19)23(28)29/h2-11,15-16,19-20H,12H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t15-,16+,19-,20+/m1/s1
InChIKeyVNGFUQXRTGDEKL-GJJHYRHESA-M
XLogP2.37
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98219368
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903009
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(1R,2S,3S,4S)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879889
(1R,2S,3S,4R)-3-[(4-methoxy-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557835
(1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98188982
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
(1R,2S,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11875536
(1R,2S,3R,4R)-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308787

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11904433) is (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)ccc1NC(=O)c1ccccc1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VNGFUQXRTGDEKL-GJJHYRHESA-M. The full InChI is InChI=1S/C23H22N2O4/c1-13-11-17(9-10-18(13)25-21(26)14-5-3-2-4-6-14)24-22(27)19-15-7-8-16(12-15)20(19)23(28)29/h2-11,15-16,19-20H,12H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t15-,16+,19-,20+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11904433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).