[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate

C14H25NO4 — CID 12032574

IUPAC[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate
SMILESC=CC(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25NO4/c1-8-11(18-10(4)16)12(9(2)3)15-13(17)19-14(5,6)7/h8-9,11-12H,1H2,2-7H3,(H,15,17)/t11?,12-/m0/s1
InChIKeyHDUAMBZIUNWLNY-KIYNQFGBSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate

[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate (PubChem CID 12032574) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate
PubChem CID12032574
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate
SMILESC=CC(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25NO4/c1-8-11(18-10(4)16)12(9(2)3)15-13(17)19-14(5,6)7/h8-9,11-12H,1H2,2-7H3,(H,15,17)/t11?,12-/m0/s1
InChIKeyHDUAMBZIUNWLNY-KIYNQFGBSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate 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 [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate?
The IUPAC name of [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate (CID 12032574) is [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate.
What is the SMILES notation for [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate?
The canonical SMILES for [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate is C=CC(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate?
The InChIKey is HDUAMBZIUNWLNY-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H25NO4/c1-8-11(18-10(4)16)12(9(2)3)15-13(17)19-14(5,6)7/h8-9,11-12H,1H2,2-7H3,(H,15,17)/t11?,12-/m0/s1.
What are the key properties of [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate?
[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate is sourced from PubChem (CID 12032574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).