methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate

C18H20N2O5 — CID 97190564

IUPACmethyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1Oc2ccccc2N(Cc2cc(C(C)C)no2)C1=O
InChIInChI=1S/C18H20N2O5/c1-11(2)13-8-12(25-19-13)10-20-14-6-4-5-7-15(14)24-16(18(20)22)9-17(21)23-3/h4-8,11,16H,9-10H2,1-3H3/t16-/m0/s1
InChIKeyJKHLJQHGVGRFLI-INIZCTEOSA-N
MW344.37 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate

methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate (PubChem CID 97190564) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate
PubChem CID97190564
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1Oc2ccccc2N(Cc2cc(C(C)C)no2)C1=O
InChIInChI=1S/C18H20N2O5/c1-11(2)13-8-12(25-19-13)10-20-14-6-4-5-7-15(14)24-16(18(20)22)9-17(21)23-3/h4-8,11,16H,9-10H2,1-3H3/t16-/m0/s1
InChIKeyJKHLJQHGVGRFLI-INIZCTEOSA-N
XLogP2.66
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2R)-3-oxo-4-(pyrimidin-2-ylmethyl)-1,4-benzoxazin-2-yl]acetate
CID 97197671
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
methyl 2-[(2R)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 95047531
methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
CID 97190408
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 72926218
methyl 2-[(2R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97199001
methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate
CID 97202751
methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97279296
ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044298
methyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044547
methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
CID 67637861
ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 19044625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate (CID 97190564) is methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate is COC(=O)C[C@@H]1Oc2ccccc2N(Cc2cc(C(C)C)no2)C1=O.
What is the InChIKey of methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate?
The InChIKey is JKHLJQHGVGRFLI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11(2)13-8-12(25-19-13)10-20-14-6-4-5-7-15(14)24-16(18(20)22)9-17(21)23-3/h4-8,11,16H,9-10H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate?
methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate has a molecular weight of 344.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 97190564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).