ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C19H19NO4 — CID 162812263

IUPACethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)c2ccc(C=O)cc2O1
InChIInChI=1S/C19H19NO4/c1-2-23-19(22)18-12-20(11-14-6-4-3-5-7-14)16-9-8-15(13-21)10-17(16)24-18/h3-10,13,18H,2,11-12H2,1H3/t18-/m0/s1
InChIKeyMDVMSHGNUPEBPY-SFHVURJKSA-N
MW325.36 g/mol
LogP2.83
Rot. Bonds5

About ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 162812263) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID162812263
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)c2ccc(C=O)cc2O1
InChIInChI=1S/C19H19NO4/c1-2-23-19(22)18-12-20(11-14-6-4-3-5-7-14)16-9-8-15(13-21)10-17(16)24-18/h3-10,13,18H,2,11-12H2,1H3/t18-/m0/s1
InChIKeyMDVMSHGNUPEBPY-SFHVURJKSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
3-[4-benzyl-2,7-bis(ethoxycarbonyl)-2,3-dihydropyrrolo[2,3-g][1,4]benzoxazin-6-yl]propanoic acid
CID 10961846
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
ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate
CID 101195071
methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate
CID 22593931
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840
methyl (2S)-4-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8564692
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 134924965
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 162812263) is ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)c2ccc(C=O)cc2O1.
What is the InChIKey of ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is MDVMSHGNUPEBPY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-23-19(22)18-12-20(11-14-6-4-3-5-7-14)16-9-8-15(13-21)10-17(16)24-18/h3-10,13,18H,2,11-12H2,1H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 162812263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).