2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate

C16H21F3N2O3 — CID 99711192

IUPAC2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN1C[C@@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O3/c1-20(2)15(23)24-8-7-21-10-13(22)9-14(21)11-3-5-12(6-4-11)16(17,18)19/h3-6,13-14,22H,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyRZKOSDXVBAWACS-UONOGXRCSA-N
MW346.35 g/mol
LogP2.51
Rot. Bonds4

About 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate

2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate (PubChem CID 99711192) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
PubChem CID99711192
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN1C[C@@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O3/c1-20(2)15(23)24-8-7-21-10-13(22)9-14(21)11-3-5-12(6-4-11)16(17,18)19/h3-6,13-14,22H,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyRZKOSDXVBAWACS-UONOGXRCSA-N
XLogP2.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate (CID 99711192) is 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCN1C[C@@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate?
The InChIKey is RZKOSDXVBAWACS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-20(2)15(23)24-8-7-21-10-13(22)9-14(21)11-3-5-12(6-4-11)16(17,18)19/h3-6,13-14,22H,7-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate?
2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate has a molecular weight of 346.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 99711192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).