ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C18H19NO3 — CID 162859057

IUPACethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C18H19NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKeyLFSYUHOUKZYIHP-KRWDZBQOSA-N
MW297.35 g/mol
LogP3.02
Rot. Bonds4

About ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 162859057) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID162859057
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C18H19NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKeyLFSYUHOUKZYIHP-KRWDZBQOSA-N
XLogP3.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162812263
ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 70611609
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
methyl (2S)-4-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8564692
3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid
CID 10961846
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10662803
methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 95247536
methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 42889980
4-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164622927
methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate
CID 22593931
(2R)-4-[2-(diethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8850747

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 162859057) is ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is LFSYUHOUKZYIHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 162859057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).