tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate

C10H16F3NO3 — CID 145168225

IUPACtert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CCC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)14-7(6-15)4-5-10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyQJRHVRKRCJPXDA-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate

tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate (PubChem CID 145168225) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate
PubChem CID145168225
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nametert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CCC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)14-7(6-15)4-5-10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyQJRHVRKRCJPXDA-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-((2S)-1-oxobutan-2-yl)carbamate
CID 10241556
tert-butyl N-((2S)-1-oxopentan-2-yl)carbamate
CID 10262225
tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
CID 104275
(S)-tert-butyl 1-oxohexan-2-ylcarbamate
CID 10420833
(S)-tert-Butyl (3-methyl-1-oxobutan-2-yl)carbamate
CID 6917569
((S)-1-Formyl-2-methyl-butyl)-carbamic acid tert-butyl ester
CID 11053055
((R)-1-Formyl-pentyl)-carbamic acid tert-butyl ester
CID 22884155
((S)-1-Formyl-hexyl)-carbamic acid tert-butyl ester
CID 44326654
((S)-1-Formyl-3,3-dimethyl-butyl)-carbamic acid tert-butyl ester
CID 44326812
((S)-5,5,5-Trifluoro-1-formyl-pentyl)-carbamic acid tert-butyl ester
CID 44326855
Tert-butyl 3-methyl-1-oxobutan-2-ylcarbamate
CID 545985
tert-butyl N-(4-methyl-1-oxopentan-2-yl)carbamate
CID 546109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate (CID 145168225) is tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate is CC(C)(C)OC(=O)NC(C=O)CCC(F)(F)F.
What is the InChIKey of tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate?
The InChIKey is QJRHVRKRCJPXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)14-7(6-15)4-5-10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate?
tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate has a molecular weight of 255.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate is sourced from PubChem (CID 145168225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).