benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C18H19NO4 — CID 22882600

IUPACbenzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)OCc2ccccc2)c2ccccc2O1
InChIInChI=1S/C18H19NO4/c1-21-13-15-11-19(16-9-5-6-10-17(16)23-15)18(20)22-12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/t15-/m1/s1
InChIKeyQDPLWCMBEMJSAP-OAHLLOKOSA-N
MW313.35 g/mol
LogP3.24
Rot. Bonds4

About benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 22882600) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID22882600
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namebenzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)OCc2ccccc2)c2ccccc2O1
InChIInChI=1S/C18H19NO4/c1-21-13-15-11-19(16-9-5-6-10-17(16)23-15)18(20)22-12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/t15-/m1/s1
InChIKeyQDPLWCMBEMJSAP-OAHLLOKOSA-N
XLogP3.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate
CID 139694344
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70086052
benzyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 11337141
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate
CID 134279330
1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone
CID 170442452
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 22882600) is benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is COC[C@H]1CN(C(=O)OCc2ccccc2)c2ccccc2O1.
What is the InChIKey of benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is QDPLWCMBEMJSAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-21-13-15-11-19(16-9-5-6-10-17(16)23-15)18(20)22-12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/t15-/m1/s1.
What are the key properties of benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 22882600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).