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

C15H25N3O3 — CID 506117

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCC(C)CC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C15H25N3O3/c1-9-3-5-18(6-4-9)13-8-11(15(20)21)7-12(16)14(13)17-10(2)19/h8-9,12-14H,3-7,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
InChIKeySBDOFJJFSSZHBK-BFHYXJOUSA-N
MW295.38 g/mol
LogP0.33
Rot. Bonds3

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

(3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid (PubChem CID 506117) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid
PubChem CID506117
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCC(C)CC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C15H25N3O3/c1-9-3-5-18(6-4-9)13-8-11(15(20)21)7-12(16)14(13)17-10(2)19/h8-9,12-14H,3-7,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
InChIKeySBDOFJJFSSZHBK-BFHYXJOUSA-N
XLogP0.33
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.33
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-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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid (CID 506117) is (3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2CCC(C)CC2)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
The InChIKey is SBDOFJJFSSZHBK-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-9-3-5-18(6-4-9)13-8-11(15(20)21)7-12(16)14(13)17-10(2)19/h8-9,12-14H,3-7,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 0.33, 3 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-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).