tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate

C14H24F3N3O3 — CID 151926666

IUPACtert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate
SMILESCC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24F3N3O3/c1-5-9-6-20(11(21)18-8-14(15,16)17)7-10(9)19-12(22)23-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21)(H,19,22)/t9-,10+/m0/s1
InChIKeySXXBHOXORPELRE-VHSXEESVSA-N
MW339.36 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate (PubChem CID 151926666) has the molecular formula C14H24F3N3O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate
PubChem CID151926666
Molecular FormulaC14H24F3N3O3
Molecular Weight339.36 g/mol
Exact Mass339.18
IUPAC Nametert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate
SMILESCC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24F3N3O3/c1-5-9-6-20(11(21)18-8-14(15,16)17)7-10(9)19-12(22)23-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21)(H,19,22)/t9-,10+/m0/s1
InChIKeySXXBHOXORPELRE-VHSXEESVSA-N
XLogP2.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate (CID 151926666) is tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate is CC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is SXXBHOXORPELRE-VHSXEESVSA-N. The full InChI is InChI=1S/C14H24F3N3O3/c1-5-9-6-20(11(21)18-8-14(15,16)17)7-10(9)19-12(22)23-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21)(H,19,22)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 339.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 151926666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).