tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate

C11H20ClNO3 — CID 104701126

IUPACtert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate
SMILESCCC(C(=O)CCl)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20ClNO3/c1-6-8(9(14)7-12)13(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3
InChIKeyRCQDEFIBWNYGEG-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.44
Rot. Bonds4

About tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate

tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate (PubChem CID 104701126) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate
PubChem CID104701126
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Nametert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate
SMILESCCC(C(=O)CCl)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20ClNO3/c1-6-8(9(14)7-12)13(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3
InChIKeyRCQDEFIBWNYGEG-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate (CID 104701126) is tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate is CCC(C(=O)CCl)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate?
The InChIKey is RCQDEFIBWNYGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c1-6-8(9(14)7-12)13(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate?
tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate has a molecular weight of 249.74 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chloro-2-oxopentan-3-yl)-N-methylcarbamate is sourced from PubChem (CID 104701126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).