methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C14H17F3N2O2 — CID 134838417

IUPACmethyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2cccc(C)c2)[C@@H](N)[C@@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-7-4-3-5-8(6-7)11-10(18)9(14(15,16)17)12(19-11)13(20)21-2/h3-6,9-12,19H,18H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyRQOKCZGOVXQRLY-NNYUYHANSA-N
MW302.30 g/mol
LogP1.69
Rot. Bonds2

About methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 134838417) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID134838417
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namemethyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2cccc(C)c2)[C@@H](N)[C@@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-7-4-3-5-8(6-7)11-10(18)9(14(15,16)17)12(19-11)13(20)21-2/h3-6,9-12,19H,18H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyRQOKCZGOVXQRLY-NNYUYHANSA-N
XLogP1.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate
CID 3247381
Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 14062335
methyl (2S,4S,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 16413891
methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819335
methyl (2S,4R,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819339
methyl (2S,4S,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572223
methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 44572224
methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44572225
methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572273
methyl (2S,4S,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 44573189
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44573190

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 134838417) is methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@H](c2cccc(C)c2)[C@@H](N)[C@@H]1C(F)(F)F.
What is the InChIKey of methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is RQOKCZGOVXQRLY-NNYUYHANSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-7-4-3-5-8(6-7)11-10(18)9(14(15,16)17)12(19-11)13(20)21-2/h3-6,9-12,19H,18H2,1-2H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134838417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).