ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate

C11H20ClNO3 — CID 104700832

IUPACethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate
SMILESCCOC(=O)N(CCCC(=O)CCl)C(C)C
InChIInChI=1S/C11H20ClNO3/c1-4-16-11(15)13(9(2)3)7-5-6-10(14)8-12/h9H,4-8H2,1-3H3
InChIKeyGIOKUHYDQIUTGB-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.44
Rot. Bonds7

About ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate

ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate (PubChem CID 104700832) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nameethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate
PubChem CID104700832
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Nameethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate
SMILESCCOC(=O)N(CCCC(=O)CCl)C(C)C
InChIInChI=1S/C11H20ClNO3/c1-4-16-11(15)13(9(2)3)7-5-6-10(14)8-12/h9H,4-8H2,1-3H3
InChIKeyGIOKUHYDQIUTGB-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate?
The IUPAC name of ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate (CID 104700832) is ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate?
The canonical SMILES for ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate is CCOC(=O)N(CCCC(=O)CCl)C(C)C.
What is the InChIKey of ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate?
The InChIKey is GIOKUHYDQIUTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c1-4-16-11(15)13(9(2)3)7-5-6-10(14)8-12/h9H,4-8H2,1-3H3.
What are the key properties of ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate?
ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate has a molecular weight of 249.74 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 104700832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).