tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C14H23F3N2O4 — CID 178127885

IUPACtert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1[C@@H](OC(F)(F)F)CCN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O4/c1-8(18-12(21)23-13(3,4)5)11(20)19-7-6-10(9(19)2)22-14(15,16)17/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9-,10+/m1/s1
InChIKeyPATHVJZNAIUFPH-BBBLOLIVSA-N
MW340.34 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 178127885) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID178127885
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1[C@@H](OC(F)(F)F)CCN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O4/c1-8(18-12(21)23-13(3,4)5)11(20)19-7-6-10(9(19)2)22-14(15,16)17/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9-,10+/m1/s1
InChIKeyPATHVJZNAIUFPH-BBBLOLIVSA-N
XLogP2.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 178127885) is tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H]1[C@@H](OC(F)(F)F)CCN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is PATHVJZNAIUFPH-BBBLOLIVSA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-8(18-12(21)23-13(3,4)5)11(20)19-7-6-10(9(19)2)22-14(15,16)17/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 340.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2R,3S)-2-methyl-3-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178127885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).