methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C16H18F3NO3 — CID 134962809

IUPACmethyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](C)[C@H](C(=O)c2ccccc2)[C@@]1(C)C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-9-11(12(21)10-7-5-4-6-8-10)15(2,16(17,18)19)13(20-9)14(22)23-3/h4-9,11,13,20H,1-3H3/t9-,11+,13+,15+/m0/s1
InChIKeyDDAPWOGZIAXKRO-AGNJHWRGSA-N
MW329.32 g/mol
LogP2.59
Rot. Bonds3

About methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 134962809) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID134962809
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namemethyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](C)[C@H](C(=O)c2ccccc2)[C@@]1(C)C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-9-11(12(21)10-7-5-4-6-8-10)15(2,16(17,18)19)13(20-9)14(22)23-3/h4-9,11,13,20H,1-3H3/t9-,11+,13+,15+/m0/s1
InChIKeyDDAPWOGZIAXKRO-AGNJHWRGSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 134962809) is methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](C)[C@H](C(=O)c2ccccc2)[C@@]1(C)C(F)(F)F.
What is the InChIKey of methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is DDAPWOGZIAXKRO-AGNJHWRGSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-9-11(12(21)10-7-5-4-6-8-10)15(2,16(17,18)19)13(20-9)14(22)23-3/h4-9,11,13,20H,1-3H3/t9-,11+,13+,15+/m0/s1.
What are the key properties of methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134962809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).