1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate

C13H21F3N2O3 — CID 167481042

IUPAC1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
SMILESCC(OC(=O)NCC(=O)N1CC(C)C(C)(C)C1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-8-6-18(7-12(8,3)4)10(19)5-17-11(20)21-9(2)13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,20)
InChIKeyMYFXFCHVPXVIMS-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.17
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate

1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate (PubChem CID 167481042) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
PubChem CID167481042
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
SMILESCC(OC(=O)NCC(=O)N1CC(C)C(C)(C)C1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-8-6-18(7-12(8,3)4)10(19)5-17-11(20)21-9(2)13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,20)
InChIKeyMYFXFCHVPXVIMS-UHFFFAOYSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate with MolForge

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Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)carbamate
CID 70286669
2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 166123893
formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
CID 167481041
tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 170311964
methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 172626018
ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 172626098
methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
CID 172626112
ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
CID 172626113
acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
CID 172626140
acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;propane
CID 172626142
ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
CID 172626145
acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 172626146

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate (CID 167481042) is 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate is CC(OC(=O)NCC(=O)N1CC(C)C(C)(C)C1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?
The InChIKey is MYFXFCHVPXVIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-8-6-18(7-12(8,3)4)10(19)5-17-11(20)21-9(2)13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,20).
What are the key properties of 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?
1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate has a molecular weight of 310.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 167481042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).