benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate

C13H16ClNO3 — CID 142986567

IUPACbenzyl 2-(chloroamino)-4-methyl-3-oxopentanoate
SMILESCC(C)C(=O)C(NCl)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16ClNO3/c1-9(2)12(16)11(15-14)13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3
InChIKeyZSWITWDOLGHKQU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.07
Rot. Bonds6

About benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate

benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate (PubChem CID 142986567) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namebenzyl 2-(chloroamino)-4-methyl-3-oxopentanoate
PubChem CID142986567
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namebenzyl 2-(chloroamino)-4-methyl-3-oxopentanoate
SMILESCC(C)C(=O)C(NCl)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16ClNO3/c1-9(2)12(16)11(15-14)13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3
InChIKeyZSWITWDOLGHKQU-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
dibenzyl 2-(2-methylbutylamino)propanedioate
CID 134505843
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid
CID 22016839
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-chlorocarbamate
CID 2755304

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate?
The IUPAC name of benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate (CID 142986567) is benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate.
What is the SMILES notation for benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate?
The canonical SMILES for benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate is CC(C)C(=O)C(NCl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate?
The InChIKey is ZSWITWDOLGHKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(2)12(16)11(15-14)13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3.
What are the key properties of benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate?
benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate has a molecular weight of 269.73 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate is sourced from PubChem (CID 142986567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).