ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate

C9H16ClNO3 — CID 104700809

IUPACethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate
SMILESCCOC(=O)N(CC(=O)CCl)C(C)C
InChIInChI=1S/C9H16ClNO3/c1-4-14-9(13)11(7(2)3)6-8(12)5-10/h7H,4-6H2,1-3H3
InChIKeyXXUJLCGNHRTYIU-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.66
Rot. Bonds5

About ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate

ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate (PubChem CID 104700809) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nameethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate
PubChem CID104700809
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nameethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate
SMILESCCOC(=O)N(CC(=O)CCl)C(C)C
InChIInChI=1S/C9H16ClNO3/c1-4-14-9(13)11(7(2)3)6-8(12)5-10/h7H,4-6H2,1-3H3
InChIKeyXXUJLCGNHRTYIU-UHFFFAOYSA-N
XLogP1.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.66
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-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate?
The IUPAC name of ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate (CID 104700809) is ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate?
The canonical SMILES for ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate is CCOC(=O)N(CC(=O)CCl)C(C)C.
What is the InChIKey of ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate?
The InChIKey is XXUJLCGNHRTYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-4-14-9(13)11(7(2)3)6-8(12)5-10/h7H,4-6H2,1-3H3.
What are the key properties of ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate?
ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate has a molecular weight of 221.68 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 104700809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).