tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate

C10H18FNO3 — CID 105473882

IUPACtert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CF)CC=O
InChIInChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12(4)8(7-11)5-6-13/h6,8H,5,7H2,1-4H3
InChIKeySXJUSRKULDPSER-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate

tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate (PubChem CID 105473882) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate
PubChem CID105473882
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Nametert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CF)CC=O
InChIInChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12(4)8(7-11)5-6-13/h6,8H,5,7H2,1-4H3
InChIKeySXJUSRKULDPSER-UHFFFAOYSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-(3-oxopropyl)carbamate
CID 10442454
tert-Butyl methyl(4-oxobutyl)carbamate
CID 15078448
Carbamic acid, (2,2-dimethyl-3-oxopropyl)methyl-, 1,1-dimethylethyl ester
CID 87918870
1-Boc-3-fluoroazetidine-3-carbaldehyde
CID 72207994
tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate
CID 105457205
tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate
CID 123762723
tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate
CID 145346293
tert-butyl N-(3-fluoropropyl)-N-(3-oxopropyl)carbamate
CID 146267099
tert-butyl N-(3-fluoro-2-methylpropyl)-N-(4-oxobutan-2-yl)carbamate
CID 156432240
tert-butyl N-(2-fluoroethyl)-N-[(2S)-4-fluoro-1-oxobutan-2-yl]carbamate
CID 164163671
tert-butyl N-methyl-N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate
CID 166517022
tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate
CID 175343201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate (CID 105473882) is tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CF)CC=O.
What is the InChIKey of tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate?
The InChIKey is SXJUSRKULDPSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12(4)8(7-11)5-6-13/h6,8H,5,7H2,1-4H3.
What are the key properties of tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate?
tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate has a molecular weight of 219.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-fluoro-4-oxobutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 105473882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).