2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C16H19F3N2O3 — CID 95620983

IUPAC2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CCC[C@H]1Cc1ccccc1)OCC(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)11-24-15(23)20-10-14(22)21-8-4-7-13(21)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,20,23)/t13-/m0/s1
InChIKeyQPVGQGDYPAHLLX-ZDUSSCGKSA-N
MW344.33 g/mol
LogP2.51
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate

2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 95620983) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID95620983
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CCC[C@H]1Cc1ccccc1)OCC(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)11-24-15(23)20-10-14(22)21-8-4-7-13(21)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,20,23)/t13-/m0/s1
InChIKeyQPVGQGDYPAHLLX-ZDUSSCGKSA-N
XLogP2.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
{1-Benzyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-ethyl}-carbamic acid tert-butyl ester
CID 44353326
{1-[2-(1-Benzyl-3,3,3-trifluoro-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 44366594
(S)-Pyrrolidin-3-yl-(2-trifluoromethyl-benzyl)-carbamic acid ethyl ester
CID 44578372
ethyl N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 47187185
ethyl N-[2-oxo-2-(4-phenylbutylamino)ethyl]carbamate
CID 155523399
methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate
CID 5459746
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 47019478
N-(3-methoxypropyl)-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 53543365
2-(3-phenylpyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 53596055
2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 53604757
2-[[2-[1-(2,6-Difluorophenyl)propan-2-ylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 56815209

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 95620983) is 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate is O=C(NCC(=O)N1CCC[C@H]1Cc1ccccc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is QPVGQGDYPAHLLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)11-24-15(23)20-10-14(22)21-8-4-7-13(21)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,20,23)/t13-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 344.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 95620983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).