methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate

C9H16ClNO3 — CID 104701566

IUPACmethyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate
SMILESCCC(CC)(NC(=O)OC)C(=O)CCl
InChIInChI=1S/C9H16ClNO3/c1-4-9(5-2,7(12)6-10)11-8(13)14-3/h4-6H2,1-3H3,(H,11,13)
InChIKeyIJTYYIKTYZXYLX-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.71
Rot. Bonds5

About methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate

methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate (PubChem CID 104701566) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate
PubChem CID104701566
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Namemethyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate
SMILESCCC(CC)(NC(=O)OC)C(=O)CCl
InChIInChI=1S/C9H16ClNO3/c1-4-9(5-2,7(12)6-10)11-8(13)14-3/h4-6H2,1-3H3,(H,11,13)
InChIKeyIJTYYIKTYZXYLX-UHFFFAOYSA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate?
The IUPAC name of methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate (CID 104701566) is methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate.
What is the SMILES notation for methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate?
The canonical SMILES for methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate is CCC(CC)(NC(=O)OC)C(=O)CCl.
What is the InChIKey of methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate?
The InChIKey is IJTYYIKTYZXYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-4-9(5-2,7(12)6-10)11-8(13)14-3/h4-6H2,1-3H3,(H,11,13).
What are the key properties of methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate?
methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate has a molecular weight of 221.68 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate is sourced from PubChem (CID 104701566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).