chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate

C8H15ClN2O3 — CID 54384258

IUPACchloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
SMILESCC(C)CC(NC(=O)OCCl)C(N)=O
InChIInChI=1S/C8H15ClN2O3/c1-5(2)3-6(7(10)12)11-8(13)14-4-9/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyPUOIWYRHCJWVJY-UHFFFAOYSA-N
MW222.67 g/mol
LogP0.81
Rot. Bonds5

About chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate

chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate (PubChem CID 54384258) has the molecular formula C8H15ClN2O3 and a molecular weight of 222.67 g/mol. Its IUPAC name is chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Namechloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
PubChem CID54384258
Molecular FormulaC8H15ClN2O3
Molecular Weight222.67 g/mol
Exact Mass222.08
IUPAC Namechloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
SMILESCC(C)CC(NC(=O)OCCl)C(N)=O
InChIInChI=1S/C8H15ClN2O3/c1-5(2)3-6(7(10)12)11-8(13)14-4-9/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyPUOIWYRHCJWVJY-UHFFFAOYSA-N
XLogP0.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700673
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl iodide
CID 90231263
pyridin-4-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 70009903
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
2-(hydroxyamino)-4-methylpentanamide
CID 14584858
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 76748029
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
CID 71395825
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395

Frequently Asked Questions

What is the IUPAC name of chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate?
The IUPAC name of chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate (CID 54384258) is chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate.
What is the SMILES notation for chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate?
The canonical SMILES for chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate is CC(C)CC(NC(=O)OCCl)C(N)=O.
What is the InChIKey of chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate?
The InChIKey is PUOIWYRHCJWVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O3/c1-5(2)3-6(7(10)12)11-8(13)14-4-9/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13).
What are the key properties of chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate?
chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate has a molecular weight of 222.67 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate is sourced from PubChem (CID 54384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).