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

C16H27N3O3 — CID 506114

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C16H27N3O3/c1-4-16(5-2)8-19(9-16)13-7-11(15(21)22)6-12(17)14(13)18-10(3)20/h7,12-14H,4-6,8-9,17H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1
InChIKeyPEDKXOUMPSDOSW-BFHYXJOUSA-N
MW309.41 g/mol
LogP0.72
Rot. Bonds5

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

(3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid (PubChem CID 506114) 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-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid
PubChem CID506114
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C16H27N3O3/c1-4-16(5-2)8-19(9-16)13-7-11(15(21)22)6-12(17)14(13)18-10(3)20/h7,12-14H,4-6,8-9,17H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1
InChIKeyPEDKXOUMPSDOSW-BFHYXJOUSA-N
XLogP0.72
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze (3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-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

(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)-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-ethylpiperidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506118
(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
(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid
CID 506121

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid (CID 506114) is (3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid is CCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid?
The InChIKey is PEDKXOUMPSDOSW-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-4-16(5-2)8-19(9-16)13-7-11(15(21)22)6-12(17)14(13)18-10(3)20/h7,12-14H,4-6,8-9,17H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 0.72, 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-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).