(3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid

C13H21N3O4 — CID 506115

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCOCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C13H21N3O4/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-2-4-20-5-3-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
InChIKeyWYWNZCZUCHSVES-QJPTWQEYSA-N
MW283.33 g/mol
LogP-1.07
Rot. Bonds3

About (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid (PubChem CID 506115) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid
PubChem CID506115
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCOCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C13H21N3O4/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-2-4-20-5-3-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
InChIKeyWYWNZCZUCHSVES-QJPTWQEYSA-N
XLogP-1.07
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Oseltamivir
CID 65028
Ro 64-0802
CID 449381
(3R,4R,5S)-4-acetamido-5-amino-3-[(1S)-1-ethylbut-3-enoxy]cyclohexene-1-carboxylic acid
CID 493859
(3R,4R,5S)-4-acetamido-5-amino-3-[(1S)-1-ethyloctoxy]cyclohexene-1-carboxylic acid
CID 493860
(3s,4r,5r)-4-(Acetylamino)-3-Amino-5-(Pentan-3-Yloxy)cyclohex-1-Ene-1-Carboxylic Acid
CID 449382
(3R,4R,5S)-5-amino-4-acetamido-3-propoxycyclohex-1-ene-1-carboxylic acid
CID 480258
4-Acetylamino-5-amino-3-pentyloxy-cyclohex-1-enecarboxylic acid
CID 493852
(3R,4R,5S)-4-acetamido-5-amino-3-(cyclohexoxy)cyclohexene-1-carboxylic acid
CID 493861
(3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid
CID 505922
(3S,4S,5R)-4-Acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic Acid (Oseltamivir Impurity pound(c)
CID 40640973
(3R,4R,5S)-4-acetamido-5-amino-3-propan-2-yloxycyclohexene-1-carboxylic acid
CID 90667104
(3R,4R,5S)-5-amino-4-acetamido-3-ethoxycyclohex-1-ene-1-carboxylic acid
CID 480257

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid (CID 506115) is (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2CCOCC2)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid?
The InChIKey is WYWNZCZUCHSVES-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-2-4-20-5-3-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of -1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 506115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).