[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C20H18F2N2O5 — CID 8991650

IUPAC[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)Oc2ccccc21
InChIInChI=1S/C20H18F2N2O5/c1-11(19(26)23-13-7-8-14(21)15(22)9-13)28-20(27)18-10-24(12(2)25)16-5-3-4-6-17(16)29-18/h3-9,11,18H,10H2,1-2H3,(H,23,26)/t11-,18+/m1/s1
InChIKeyWHPCSZSJIPJYNT-ZMZPIMSZSA-N
MW404.37 g/mol
LogP2.65
Rot. Bonds4

About [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 8991650) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID8991650
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)Oc2ccccc21
InChIInChI=1S/C20H18F2N2O5/c1-11(19(26)23-13-7-8-14(21)15(22)9-13)28-20(27)18-10-24(12(2)25)16-5-3-4-6-17(16)29-18/h3-9,11,18H,10H2,1-2H3,(H,23,26)/t11-,18+/m1/s1
InChIKeyWHPCSZSJIPJYNT-ZMZPIMSZSA-N
XLogP2.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8978409
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8978479
4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17398554
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406875
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8837840
[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901766
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 8991650) is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CC(=O)N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)Oc2ccccc21.
What is the InChIKey of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is WHPCSZSJIPJYNT-ZMZPIMSZSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-11(19(26)23-13-7-8-14(21)15(22)9-13)28-20(27)18-10-24(12(2)25)16-5-3-4-6-17(16)29-18/h3-9,11,18H,10H2,1-2H3,(H,23,26)/t11-,18+/m1/s1.
What are the key properties of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 404.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 8991650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).