(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

C19H19NO4 — CID 51018821

IUPAC(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIInChI=1S/C19H19NO4/c1-10(21)11-2-4-12(5-3-11)20-17(22)15-13-6-7-14(16(15)18(23)24)19(13)8-9-19/h2-7,13-16H,8-9H2,1H3,(H,20,22)(H,23,24)/t13-,14+,15+,16-/m0/s1
InChIKeyGZURUEHOGOZZOA-JJXSEGSLSA-N
MW325.36 g/mol
LogP2.74
Rot. Bonds4

About (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 51018821) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID51018821
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIInChI=1S/C19H19NO4/c1-10(21)11-2-4-12(5-3-11)20-17(22)15-13-6-7-14(16(15)18(23)24)19(13)8-9-19/h2-7,13-16H,8-9H2,1H3,(H,20,22)(H,23,24)/t13-,14+,15+,16-/m0/s1
InChIKeyGZURUEHOGOZZOA-JJXSEGSLSA-N
XLogP2.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052
(1R,2R,3R,4S)-3-N-(4-acetylphenyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495918
3-[(3-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 2832308
(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 11903977
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 124776046
(1S,2S,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11871163
(1R,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98171799
propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 56595741
(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724571
(1R,4Z,8R)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392551
N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 556295
(1R,4Z,8S)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392550

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 51018821) is (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is CC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is GZURUEHOGOZZOA-JJXSEGSLSA-N. The full InChI is InChI=1S/C19H19NO4/c1-10(21)11-2-4-12(5-3-11)20-17(22)15-13-6-7-14(16(15)18(23)24)19(13)8-9-19/h2-7,13-16H,8-9H2,1H3,(H,20,22)(H,23,24)/t13-,14+,15+,16-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 51018821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).