methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H27NO4 — CID 11645073

IUPACmethyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1C=C(C)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-11-7-6-8-12(9-11)10-13(14(18)20-5)17-15(19)21-16(2,3)4/h9,12-13H,6-8,10H2,1-5H3,(H,17,19)/t12?,13-/m0/s1
InChIKeyQLMWJXKWHZJGLS-ABLWVSNPSA-N
MW297.40 g/mol
LogP3.19
Rot. Bonds4

About methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11645073) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11645073
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Namemethyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1C=C(C)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-11-7-6-8-12(9-11)10-13(14(18)20-5)17-15(19)21-16(2,3)4/h9,12-13H,6-8,10H2,1-5H3,(H,17,19)/t12?,13-/m0/s1
InChIKeyQLMWJXKWHZJGLS-ABLWVSNPSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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 (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11645073) is methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CC1C=C(C)CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QLMWJXKWHZJGLS-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H27NO4/c1-11-7-6-8-12(9-11)10-13(14(18)20-5)17-15(19)21-16(2,3)4/h9,12-13H,6-8,10H2,1-5H3,(H,17,19)/t12?,13-/m0/s1.
What are the key properties of methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 297.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11645073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).