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

C12H19N3O3 — CID 506108

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C12H19N3O3/c1-7(16)14-11-9(13)5-8(12(17)18)6-10(11)15-3-2-4-15/h6,9-11H,2-5,13H2,1H3,(H,14,16)(H,17,18)/t9-,10+,11+/m0/s1
InChIKeyNBJSIQRSLYGYHV-HBNTYKKESA-N
MW253.30 g/mol
LogP-0.69
Rot. Bonds3

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

(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid (PubChem CID 506108) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid
PubChem CID506108
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C12H19N3O3/c1-7(16)14-11-9(13)5-8(12(17)18)6-10(11)15-3-2-4-15/h6,9-11H,2-5,13H2,1H3,(H,14,16)(H,17,18)/t9-,10+,11+/m0/s1
InChIKeyNBJSIQRSLYGYHV-HBNTYKKESA-N
XLogP-0.69
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.69
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-propylsulfanyl-cyclohexene-1-carboxylic acid
CID 505927
(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-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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid (CID 506108) is (3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2CCC2)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid?
The InChIKey is NBJSIQRSLYGYHV-HBNTYKKESA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(16)14-11-9(13)5-8(12(17)18)6-10(11)15-3-2-4-15/h6,9-11H,2-5,13H2,1H3,(H,14,16)(H,17,18)/t9-,10+,11+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of -0.69, 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-(azetidin-1-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).