methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

C15H26N2O4 — CID 11808666

IUPACmethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H26N2O4/c1-5-11(6-2)21-13-8-10(15(19)20-4)7-12(16)14(13)17-9(3)18/h8,11-14H,5-7,16H2,1-4H3,(H,17,18)/t12-,13+,14+/m0/s1
InChIKeyHQFJHRGEFIDLDI-BFHYXJOUSA-N
MW298.38 g/mol
LogP0.90
Rot. Bonds6

About methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 11808666) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID11808666
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H26N2O4/c1-5-11(6-2)21-13-8-10(15(19)20-4)7-12(16)14(13)17-9(3)18/h8,11-14H,5-7,16H2,1-4H3,(H,17,18)/t12-,13+,14+/m0/s1
InChIKeyHQFJHRGEFIDLDI-BFHYXJOUSA-N
XLogP0.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 11808666) is methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is CCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is HQFJHRGEFIDLDI-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-11(6-2)21-13-8-10(15(19)20-4)7-12(16)14(13)17-9(3)18/h8,11-14H,5-7,16H2,1-4H3,(H,17,18)/t12-,13+,14+/m0/s1.
What are the key properties of methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 11808666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).