(3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C17H23F3N2O — CID 124828974

IUPAC(3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESC[C@H](N[C@H]1CCN(c2ccccc2C(F)(F)F)C1)[C@@H]1CCOC1
InChIInChI=1S/C17H23F3N2O/c1-12(13-7-9-23-11-13)21-14-6-8-22(10-14)16-5-3-2-4-15(16)17(18,19)20/h2-5,12-14,21H,6-11H2,1H3/t12-,13+,14-/m0/s1
InChIKeyDJYBUPJXFLDFGI-MJBXVCDLSA-N
MW328.38 g/mol
LogP3.30
Rot. Bonds4

About (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine

(3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 124828974) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID124828974
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESC[C@H](N[C@H]1CCN(c2ccccc2C(F)(F)F)C1)[C@@H]1CCOC1
InChIInChI=1S/C17H23F3N2O/c1-12(13-7-9-23-11-13)21-14-6-8-22(10-14)16-5-3-2-4-15(16)17(18,19)20/h2-5,12-14,21H,6-11H2,1H3/t12-,13+,14-/m0/s1
InChIKeyDJYBUPJXFLDFGI-MJBXVCDLSA-N
XLogP3.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 124828974) is (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine is C[C@H](N[C@H]1CCN(c2ccccc2C(F)(F)F)C1)[C@@H]1CCOC1.
What is the InChIKey of (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is DJYBUPJXFLDFGI-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-12(13-7-9-23-11-13)21-14-6-8-22(10-14)16-5-3-2-4-15(16)17(18,19)20/h2-5,12-14,21H,6-11H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 328.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 124828974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).