[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C20H19ClN2O5 — CID 9309478

IUPAC[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H19ClN2O5/c1-12(19(25)22-11-13-6-2-3-7-14(13)21)27-18(24)10-17-20(26)23-15-8-4-5-9-16(15)28-17/h2-9,12,17H,10-11H2,1H3,(H,22,25)(H,23,26)/t12-,17-/m1/s1
InChIKeyBAEZFCUWHUIKKL-SJKOYZFVSA-N
MW402.83 g/mol
LogP2.68
Rot. Bonds6

About [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 9309478) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID9309478
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H19ClN2O5/c1-12(19(25)22-11-13-6-2-3-7-14(13)21)27-18(24)10-17-20(26)23-15-8-4-5-9-16(15)28-17/h2-9,12,17H,10-11H2,1H3,(H,22,25)(H,23,26)/t12-,17-/m1/s1
InChIKeyBAEZFCUWHUIKKL-SJKOYZFVSA-N
XLogP2.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309568
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309456
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309484
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 26009180
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309496
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309408
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309405
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309498
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31571041
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8948018
2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 166216656
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959272

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 9309478) is [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is C[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is BAEZFCUWHUIKKL-SJKOYZFVSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-12(19(25)22-11-13-6-2-3-7-14(13)21)27-18(24)10-17-20(26)23-15-8-4-5-9-16(15)28-17/h2-9,12,17H,10-11H2,1H3,(H,22,25)(H,23,26)/t12-,17-/m1/s1.
What are the key properties of [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 402.83 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 9309478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).