methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate

C19H27NO3 — CID 129306837

IUPACmethyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNc2cc(CC3CCCCC3)ccc2O1
InChIInChI=1S/C19H27NO3/c1-22-19(21)10-8-16-13-20-17-12-15(7-9-18(17)23-16)11-14-5-3-2-4-6-14/h7,9,12,14,16,20H,2-6,8,10-11,13H2,1H3/t16-/m0/s1
InChIKeyIQVVFQLSVCYZRO-INIZCTEOSA-N
MW317.43 g/mol
LogP3.94
Rot. Bonds5

About methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129306837) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
PubChem CID129306837
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNc2cc(CC3CCCCC3)ccc2O1
InChIInChI=1S/C19H27NO3/c1-22-19(21)10-8-16-13-20-17-12-15(7-9-18(17)23-16)11-14-5-3-2-4-6-14/h7,9,12,14,16,20H,2-6,8,10-11,13H2,1H3/t16-/m0/s1
InChIKeyIQVVFQLSVCYZRO-INIZCTEOSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]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 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate (CID 129306837) is methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CNc2cc(CC3CCCCC3)ccc2O1.
What is the InChIKey of methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The InChIKey is IQVVFQLSVCYZRO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO3/c1-22-19(21)10-8-16-13-20-17-12-15(7-9-18(17)23-16)11-14-5-3-2-4-6-14/h7,9,12,14,16,20H,2-6,8,10-11,13H2,1H3/t16-/m0/s1.
What are the key properties of methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 317.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129306837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).