[(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid

C17H25F3N2O3Si — CID 141373128

IUPAC[(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid
SMILESC[Si](C)(C)CCN(C(=O)O)[C@@H]1CNC[C@H]1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H25F3N2O3Si/c1-26(2,3)8-7-22(16(23)24)15-11-21-10-14(15)12-5-4-6-13(9-12)25-17(18,19)20/h4-6,9,14-15,21H,7-8,10-11H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyYBRTYOYNIIKYND-LSDHHAIUSA-N
MW390.48 g/mol
LogP3.96
Rot. Bonds6

About [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid

[(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid (PubChem CID 141373128) has the molecular formula C17H25F3N2O3Si and a molecular weight of 390.48 g/mol. Its IUPAC name is [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid
PubChem CID141373128
Molecular FormulaC17H25F3N2O3Si
Molecular Weight390.48 g/mol
Exact Mass390.16
IUPAC Name[(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid
SMILESC[Si](C)(C)CCN(C(=O)O)[C@@H]1CNC[C@H]1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H25F3N2O3Si/c1-26(2,3)8-7-22(16(23)24)15-11-21-10-14(15)12-5-4-6-13(9-12)25-17(18,19)20/h4-6,9,14-15,21H,7-8,10-11H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyYBRTYOYNIIKYND-LSDHHAIUSA-N
XLogP3.96
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid?
The IUPAC name of [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid (CID 141373128) is [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid.
What is the SMILES notation for [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid?
The canonical SMILES for [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid is C[Si](C)(C)CCN(C(=O)O)[C@@H]1CNC[C@H]1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid?
The InChIKey is YBRTYOYNIIKYND-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25F3N2O3Si/c1-26(2,3)8-7-22(16(23)24)15-11-21-10-14(15)12-5-4-6-13(9-12)25-17(18,19)20/h4-6,9,14-15,21H,7-8,10-11H2,1-3H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid?
[(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid has a molecular weight of 390.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid is sourced from PubChem (CID 141373128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).