methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

C18H19NO4 — CID 122210539

IUPACmethyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1Oc2ccccc2N[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-16(20)11-15-17(18(21)12-7-3-2-4-8-12)19-13-9-5-6-10-14(13)23-15/h2-10,15,17-19,21H,11H2,1H3/t15-,17-,18-/m0/s1
InChIKeyKRIDQLCUQVABIB-SZMVWBNQSA-N
MW313.35 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate (PubChem CID 122210539) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
PubChem CID122210539
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1Oc2ccccc2N[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-16(20)11-15-17(18(21)12-7-3-2-4-8-12)19-13-9-5-6-10-14(13)23-15/h2-10,15,17-19,21H,11H2,1H3/t15-,17-,18-/m0/s1
InChIKeyKRIDQLCUQVABIB-SZMVWBNQSA-N
XLogP2.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate with MolForge

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Related Compounds

methyl 5-(2-methoxy-2-oxoethyl)-2-oxo-3-(1-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 18474853
(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
CID 84618456
methyl 2-[(4S,5R)-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 11791154
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
methyl (2R,3R)-2-deuterio-3-hydroxy-3-phenylpropanoate
CID 25241509
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
methyl 2-[methyl(2-phenylpropanoyl)amino]acetate
CID 104916610
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31571041
methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate
CID 102017707
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate (CID 122210539) is methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate is COC(=O)C[C@@H]1Oc2ccccc2N[C@@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is KRIDQLCUQVABIB-SZMVWBNQSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-16(20)11-15-17(18(21)12-7-3-2-4-8-12)19-13-9-5-6-10-14(13)23-15/h2-10,15,17-19,21H,11H2,1H3/t15-,17-,18-/m0/s1.
What are the key properties of methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate?
methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 313.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 122210539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).