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

C10H18ClNO3 — CID 104700835

IUPACmethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate
SMILESCOC(=O)N(CCCC(=O)CCl)C(C)C
InChIInChI=1S/C10H18ClNO3/c1-8(2)12(10(14)15-3)6-4-5-9(13)7-11/h8H,4-7H2,1-3H3
InChIKeyDWVQUBUSGYATKF-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.05
Rot. Bonds6

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

methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate (PubChem CID 104700835) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namemethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate
PubChem CID104700835
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Namemethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate
SMILESCOC(=O)N(CCCC(=O)CCl)C(C)C
InChIInChI=1S/C10H18ClNO3/c1-8(2)12(10(14)15-3)6-4-5-9(13)7-11/h8H,4-7H2,1-3H3
InChIKeyDWVQUBUSGYATKF-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.05
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 methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate?
The IUPAC name of methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate (CID 104700835) is methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate?
The canonical SMILES for methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate is COC(=O)N(CCCC(=O)CCl)C(C)C.
What is the InChIKey of methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate?
The InChIKey is DWVQUBUSGYATKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-8(2)12(10(14)15-3)6-4-5-9(13)7-11/h8H,4-7H2,1-3H3.
What are the key properties of methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate?
methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate has a molecular weight of 235.71 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 104700835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).