[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate

C13H16N4O4 — CID 71762421

IUPAC[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate
SMILESCC(=O)OC(C)C(N=[N+]=[N-])NC(=O)OCc1ccccc1
InChIInChI=1S/C13H16N4O4/c1-9(21-10(2)18)12(16-17-14)15-13(19)20-8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,15,19)
InChIKeyKJAAQBQWGFCKJD-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.50
Rot. Bonds6

About [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate

[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate (PubChem CID 71762421) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate
PubChem CID71762421
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate
SMILESCC(=O)OC(C)C(N=[N+]=[N-])NC(=O)OCc1ccccc1
InChIInChI=1S/C13H16N4O4/c1-9(21-10(2)18)12(16-17-14)15-13(19)20-8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,15,19)
InChIKeyKJAAQBQWGFCKJD-UHFFFAOYSA-N
XLogP2.50
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
benzyl 2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 14377778
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
CID 22826710
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate
CID 102160280
[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 15381211
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 11123993

Frequently Asked Questions

What is the IUPAC name of [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate?
The IUPAC name of [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate (CID 71762421) is [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate.
What is the SMILES notation for [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate?
The canonical SMILES for [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate is CC(=O)OC(C)C(N=[N+]=[N-])NC(=O)OCc1ccccc1.
What is the InChIKey of [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate?
The InChIKey is KJAAQBQWGFCKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-9(21-10(2)18)12(16-17-14)15-13(19)20-8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,15,19).
What are the key properties of [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate?
[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate has a molecular weight of 292.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate is sourced from PubChem (CID 71762421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).