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

C16H27N3O3 — CID 506118

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1
InChIInChI=1S/C16H27N3O3/c1-3-11-4-6-19(7-5-11)14-9-12(16(21)22)8-13(17)15(14)18-10(2)20/h9,11,13-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
InChIKeyZMKUNMGXTLXQDD-RRFJBIMHSA-N
MW309.41 g/mol
LogP0.72
Rot. Bonds4

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

(3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid (PubChem CID 506118) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid
PubChem CID506118
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1
InChIInChI=1S/C16H27N3O3/c1-3-11-4-6-19(7-5-11)14-9-12(16(21)22)8-13(17)15(14)18-10(2)20/h9,11,13-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
InChIKeyZMKUNMGXTLXQDD-RRFJBIMHSA-N
XLogP0.72
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S,5S)-4-acetamido-5-amino-3-butyl-cyclohexene-1-carboxylic acid
CID 505928
(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid
CID 506108
(3R,4R,5S)-5-amino-4-acetamido-3-(pyrrolidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506109
(3R,4R,5S)-5-amino-4-acetamido-3-(piperidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506110
(3R,4R,5S)-4-acetamido-5-amino-3-(azepan-1-yl)cyclohexene-1-carboxylic acid
CID 506111
(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid
CID 506112
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113
(3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid
CID 506114
(3R,4R,5S)-5-amino-4-acetamido-3-(morpholin-4-yl)cyclohex-1-ene-1-carboxylic acid
CID 506115
(3R,4R,5S)-5-amino-4-acetamido-3-(4-methylpiperidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506117
(3R,4R,5S)-5-amino-4-acetamido-3-(4-propylpiperidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506119
(3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid
CID 506120

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid (CID 506118) is (3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid is CCC1CCN([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-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The InChIKey is ZMKUNMGXTLXQDD-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-3-11-4-6-19(7-5-11)14-9-12(16(21)22)8-13(17)15(14)18-10(2)20/h9,11,13-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 0.72, 4 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-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).