tert-butyl N-(3-chloro-2-oxopropyl)carbamate

C8H14ClNO3 — CID 15731323

IUPACtert-butyl N-(3-chloro-2-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CCl
InChIInChI=1S/C8H14ClNO3/c1-8(2,3)13-7(12)10-5-6(11)4-9/h4-5H2,1-3H3,(H,10,12)
InChIKeyUCZJERMRQOJXHU-UHFFFAOYSA-N
MW207.66 g/mol
LogP1.32
Rot. Bonds3

About tert-butyl N-(3-chloro-2-oxopropyl)carbamate

tert-butyl N-(3-chloro-2-oxopropyl)carbamate (PubChem CID 15731323) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-2-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-2-oxopropyl)carbamate
PubChem CID15731323
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Nametert-butyl N-(3-chloro-2-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CCl
InChIInChI=1S/C8H14ClNO3/c1-8(2,3)13-7(12)10-5-6(11)4-9/h4-5H2,1-3H3,(H,10,12)
InChIKeyUCZJERMRQOJXHU-UHFFFAOYSA-N
XLogP1.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 51.32
H-Bond Donors ≤ 51
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 tert-butyl N-(3-chloro-2-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-chloro-2-oxopropyl)carbamate (CID 15731323) is tert-butyl N-(3-chloro-2-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-2-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-2-oxopropyl)carbamate is CC(C)(C)OC(=O)NCC(=O)CCl.
What is the InChIKey of tert-butyl N-(3-chloro-2-oxopropyl)carbamate?
The InChIKey is UCZJERMRQOJXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3/c1-8(2,3)13-7(12)10-5-6(11)4-9/h4-5H2,1-3H3,(H,10,12).
What are the key properties of tert-butyl N-(3-chloro-2-oxopropyl)carbamate?
tert-butyl N-(3-chloro-2-oxopropyl)carbamate has a molecular weight of 207.66 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-2-oxopropyl)carbamate is sourced from PubChem (CID 15731323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).