methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C23H27NO5 — CID 40643422

IUPACmethyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c2ccccc2O1
InChIInChI=1S/C23H27NO5/c1-14(2)17-11-10-15(3)12-20(17)28-16(4)22(25)24-13-21(23(26)27-5)29-19-9-7-6-8-18(19)24/h6-12,14,16,21H,13H2,1-5H3/t16-,21+/m0/s1
InChIKeyORVIUOAIGAJOEH-HRAATJIYSA-N
MW397.47 g/mol
LogP3.85
Rot. Bonds5

About methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 40643422) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID40643422
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c2ccccc2O1
InChIInChI=1S/C23H27NO5/c1-14(2)17-11-10-15(3)12-20(17)28-16(4)22(25)24-13-21(23(26)27-5)29-19-9-7-6-8-18(19)24/h6-12,14,16,21H,13H2,1-5H3/t16-,21+/m0/s1
InChIKeyORVIUOAIGAJOEH-HRAATJIYSA-N
XLogP3.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate 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

methyl (2R)-4-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643395
methyl (2S)-4-[(2S)-2-(3,4-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643392
methyl (2S)-4-[(2R)-2-(4-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643421
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
N-methyl-4-[2-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17490856
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
(2S)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109023
4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 94434788
(2R)-4-[(2S)-2-(4-methoxyphenoxy)propanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30257241
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 94055687
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134038047
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 40643422) is methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is ORVIUOAIGAJOEH-HRAATJIYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-14(2)17-11-10-15(3)12-20(17)28-16(4)22(25)24-13-21(23(26)27-5)29-19-9-7-6-8-18(19)24/h6-12,14,16,21H,13H2,1-5H3/t16-,21+/m0/s1.
What are the key properties of methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 40643422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).