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

C18H20N2O4 — CID 18555549

IUPAC(1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(CCc1ccccc1)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H20N2O4/c21-14(9-6-11-4-2-1-3-5-11)19-20-17(22)15-12-7-8-13(10-12)16(15)18(23)24/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15+,16-/m0/s1
InChIKeyKNRZWFJGZNCKID-UGQVUOCMSA-N
MW328.37 g/mol
LogP1.29
Rot. Bonds5

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

(1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18555549) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18555549
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(CCc1ccccc1)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H20N2O4/c21-14(9-6-11-4-2-1-3-5-11)19-20-17(22)15-12-7-8-13(10-12)16(15)18(23)24/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15+,16-/m0/s1
InChIKeyKNRZWFJGZNCKID-UGQVUOCMSA-N
XLogP1.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
cis-(1S,2R)-2-phenyl-N'-(3-phenylpropanoyl)cyclopropane-1-carbohydrazide
CID 787540
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56694374
(1R,2S,3S,4S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922549
(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806225
(1S,2R,3R,4R)-3-(benzhydrylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 785990
(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51354593
(1R,2S,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903174

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18555549) is (1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(CCc1ccccc1)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KNRZWFJGZNCKID-UGQVUOCMSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-14(9-6-11-4-2-1-3-5-11)19-20-17(22)15-12-7-8-13(10-12)16(15)18(23)24/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15+,16-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.29, 5 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-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18555549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).