methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C8H12F3NO2 — CID 96885862

IUPACmethyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@]1(C)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-7(8(9,10)11)4-12-3-5(7)6(13)14-2/h5,12H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyJRMPWGXZRAVDTM-VDTYLAMSSA-N
MW211.18 g/mol
LogP0.95
Rot. Bonds1

About methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 96885862) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID96885862
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@]1(C)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-7(8(9,10)11)4-12-3-5(7)6(13)14-2/h5,12H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyJRMPWGXZRAVDTM-VDTYLAMSSA-N
XLogP0.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96868579
methyl 6-azaspiro[3.4]octane-8-carboxylate
CID 86811534
methyl (4S)-2-azaspiro[4.4]nonane-4-carboxylate
CID 129381539
methyl 4-(2-methoxyethyl)-4-methylpyrrolidine-3-carboxylate
CID 114486515
methyl 2-methoxy-6-azaspiro[3.4]octane-8-carboxylate
CID 106824169
methyl 3,3-dimethyl-2-oxa-7-azaspiro[4.4]nonane-9-carboxylate
CID 130997715
methyl 8-oxa-2-azaspiro[4.5]decane-4-carboxylate
CID 104706034
methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 18755553
methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate
CID 114486517
cis-methyl (1S,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11298222
methyl 4-(2,4-dimethoxyphenyl)-4-methylpyrrolidine-3-carboxylate
CID 114486449
methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 68686544

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 96885862) is methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CNC[C@]1(C)C(F)(F)F.
What is the InChIKey of methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is JRMPWGXZRAVDTM-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-7(8(9,10)11)4-12-3-5(7)6(13)14-2/h5,12H,3-4H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 211.18 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 96885862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).