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

C12H22FNO3 — CID 145346293

IUPACtert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C=O)CC(C)(C)F
InChIInChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14(6)9(8-15)7-12(4,5)13/h8-9H,7H2,1-6H3
InChIKeyLYDDOPOUYIPITI-UHFFFAOYSA-N
MW247.31 g/mol
LogP2.56
Rot. Bonds4

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

tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate (PubChem CID 145346293) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate
PubChem CID145346293
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C=O)CC(C)(C)F
InChIInChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14(6)9(8-15)7-12(4,5)13/h8-9H,7H2,1-6H3
InChIKeyLYDDOPOUYIPITI-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.56
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 (2S,4R)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 58247368
tert-butyl (2S,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 58778610
tert-butyl N-(1-formylcyclobutyl)-N-methylcarbamate
CID 144327442
(S)-(1-Formyl-3-methyl-butyl)-methyl-carbamic acid tert-butyl ester
CID 54220075
Tert-butyl 4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 56973582
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-Butyl (2R,4R)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614994
tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate
CID 130196240
tert-butyl (2S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 140065844
tert-Butyl (4R)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 148865091
tert-butyl N-(2-fluoroethyl)-N-[(2S)-4-fluoro-1-oxobutan-2-yl]carbamate
CID 164163671
tert-butyl (2R,3R)-3-fluoro-2-formylpyrrolidine-1-carboxylate
CID 172294959

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate (CID 145346293) is tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(C=O)CC(C)(C)F.
What is the InChIKey of tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate?
The InChIKey is LYDDOPOUYIPITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14(6)9(8-15)7-12(4,5)13/h8-9H,7H2,1-6H3.
What are the key properties of tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate?
tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate has a molecular weight of 247.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-fluoro-4-methyl-1-oxopentan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 145346293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).