(3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid

C17H29N3O3 — CID 506119

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1
InChIInChI=1S/C17H29N3O3/c1-3-4-12-5-7-20(8-6-12)15-10-13(17(22)23)9-14(18)16(15)19-11(2)21/h10,12,14-16H,3-9,18H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
InChIKeyRYUYQPZJUOKCMD-ARFHVFGLSA-N
MW323.44 g/mol
LogP1.11
Rot. Bonds5

About (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid (PubChem CID 506119) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid
PubChem CID506119
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1
InChIInChI=1S/C17H29N3O3/c1-3-4-12-5-7-20(8-6-12)15-10-13(17(22)23)9-14(18)16(15)19-11(2)21/h10,12,14-16H,3-9,18H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
InChIKeyRYUYQPZJUOKCMD-ARFHVFGLSA-N
XLogP1.11
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-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

CID 505928
CID 505928
CID 506108
CID 506108
CID 506109
CID 506109
CID 506110
CID 506110
CID 506111
CID 506111
CID 506112
CID 506112
CID 506113
CID 506113
CID 506114
CID 506114
CID 506115
CID 506115
CID 506117
CID 506117
CID 506118
CID 506118
CID 506120
CID 506120

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid (CID 506119) is (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid is CCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The InChIKey is RYUYQPZJUOKCMD-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-3-4-12-5-7-20(8-6-12)15-10-13(17(22)23)9-14(18)16(15)19-11(2)21/h10,12,14-16H,3-9,18H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-1-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).