[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C17H20N2O5 — CID 8978479

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)[C@@H]1CN(C(C)=O)c2ccccc2O1
InChIInChI=1S/C17H20N2O5/c1-4-9-18-16(21)11(2)23-17(22)15-10-19(12(3)20)13-7-5-6-8-14(13)24-15/h4-8,11,15H,1,9-10H2,2-3H3,(H,18,21)/t11-,15+/m1/s1
InChIKeyWFCYOTNVVXIIMD-ABAIWWIYSA-N
MW332.36 g/mol
LogP1.03
Rot. Bonds5

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 8978479) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID8978479
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)[C@@H]1CN(C(C)=O)c2ccccc2O1
InChIInChI=1S/C17H20N2O5/c1-4-9-18-16(21)11(2)23-17(22)15-10-19(12(3)20)13-7-5-6-8-14(13)24-15/h4-8,11,15H,1,9-10H2,2-3H3,(H,18,21)/t11-,15+/m1/s1
InChIKeyWFCYOTNVVXIIMD-ABAIWWIYSA-N
XLogP1.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8978409
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8991650
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8991687
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8837840
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577486
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
4-acetyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18114768
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
4-acetyl-N-[1-(2-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24515308

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 8978479) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)[C@@H]1CN(C(C)=O)c2ccccc2O1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is WFCYOTNVVXIIMD-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-4-9-18-16(21)11(2)23-17(22)15-10-19(12(3)20)13-7-5-6-8-14(13)24-15/h4-8,11,15H,1,9-10H2,2-3H3,(H,18,21)/t11-,15+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 8978479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).