methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate

C10H18ClNO3 — CID 104700859

IUPACmethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
SMILESCOC(=O)N(CCC(=O)CCl)C(C)(C)C
InChIInChI=1S/C10H18ClNO3/c1-10(2,3)12(9(14)15-4)6-5-8(13)7-11/h5-7H2,1-4H3
InChIKeyAAGKJTKYNFHIIV-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.05
Rot. Bonds4

About methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate

methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate (PubChem CID 104700859) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
PubChem CID104700859
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Namemethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
SMILESCOC(=O)N(CCC(=O)CCl)C(C)(C)C
InChIInChI=1S/C10H18ClNO3/c1-10(2,3)12(9(14)15-4)6-5-8(13)7-11/h5-7H2,1-4H3
InChIKeyAAGKJTKYNFHIIV-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The IUPAC name of methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate (CID 104700859) is methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The canonical SMILES for methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate is COC(=O)N(CCC(=O)CCl)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The InChIKey is AAGKJTKYNFHIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-10(2,3)12(9(14)15-4)6-5-8(13)7-11/h5-7H2,1-4H3.
What are the key properties of methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate has a molecular weight of 235.71 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate is sourced from PubChem (CID 104700859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).