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

C9H16ClNO3 — CID 104700691

IUPACtert-butyl N-(4-chloro-3-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)CCl
InChIInChI=1S/C9H16ClNO3/c1-9(2,3)14-8(13)11-5-4-7(12)6-10/h4-6H2,1-3H3,(H,11,13)
InChIKeyRGNXAGIUARSUKJ-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.71
Rot. Bonds4

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

tert-butyl N-(4-chloro-3-oxobutyl)carbamate (PubChem CID 104700691) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-3-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-3-oxobutyl)carbamate
PubChem CID104700691
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nametert-butyl N-(4-chloro-3-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)CCl
InChIInChI=1S/C9H16ClNO3/c1-9(2,3)14-8(13)11-5-4-7(12)6-10/h4-6H2,1-3H3,(H,11,13)
InChIKeyRGNXAGIUARSUKJ-UHFFFAOYSA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413
8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid
CID 175573604
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 121437627
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
CID 91112979
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-(4-cyclopent-3-en-1-yl-3-oxobutyl)carbamate
CID 165464358
tert-butyl N-(bromomethyl)carbamate
CID 20614913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-3-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-(4-chloro-3-oxobutyl)carbamate (CID 104700691) is tert-butyl N-(4-chloro-3-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-3-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chloro-3-oxobutyl)carbamate is CC(C)(C)OC(=O)NCCC(=O)CCl.
What is the InChIKey of tert-butyl N-(4-chloro-3-oxobutyl)carbamate?
The InChIKey is RGNXAGIUARSUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-9(2,3)14-8(13)11-5-4-7(12)6-10/h4-6H2,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-(4-chloro-3-oxobutyl)carbamate?
tert-butyl N-(4-chloro-3-oxobutyl)carbamate has a molecular weight of 221.68 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-3-oxobutyl)carbamate is sourced from PubChem (CID 104700691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).