3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C14H19F5N2O4 — CID 175148640

IUPAC3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CC[C@H](C(F)(F)F)C[C@H]2COC(F)F)C1
InChIInChI=1S/C14H19F5N2O4/c15-12(16)25-7-10-5-9(14(17,18)19)2-4-21(10)11(22)8-1-3-20(6-8)13(23)24/h8-10,12H,1-7H2,(H,23,24)/t8?,9-,10-/m0/s1
InChIKeyMGFMFWNYCMNAHB-AGROOBSYSA-N
MW374.31 g/mol
LogP2.39
Rot. Bonds4

About 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 175148640) has the molecular formula C14H19F5N2O4 and a molecular weight of 374.31 g/mol. Its IUPAC name is 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID175148640
Molecular FormulaC14H19F5N2O4
Molecular Weight374.31 g/mol
Exact Mass374.13
IUPAC Name3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CC[C@H](C(F)(F)F)C[C@H]2COC(F)F)C1
InChIInChI=1S/C14H19F5N2O4/c15-12(16)25-7-10-5-9(14(17,18)19)2-4-21(10)11(22)8-1-3-20(6-8)13(23)24/h8-10,12H,1-7H2,(H,23,24)/t8?,9-,10-/m0/s1
InChIKeyMGFMFWNYCMNAHB-AGROOBSYSA-N
XLogP2.39
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175148641
3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175150570
(2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175150571
(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 175154666
4-Butan-2-yl-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3734980
4-Butyl-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 4463399
4-[2-(Hydroxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 43428965
(4S)-4-[(2S)-butan-2-yl]-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 74229087

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 175148640) is 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(C(=O)N2CC[C@H](C(F)(F)F)C[C@H]2COC(F)F)C1.
What is the InChIKey of 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MGFMFWNYCMNAHB-AGROOBSYSA-N. The full InChI is InChI=1S/C14H19F5N2O4/c15-12(16)25-7-10-5-9(14(17,18)19)2-4-21(10)11(22)8-1-3-20(6-8)13(23)24/h8-10,12H,1-7H2,(H,23,24)/t8?,9-,10-/m0/s1.
What are the key properties of 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 374.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-2-(difluoromethoxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175148640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).