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

C14H19F5N2O4 — CID 175148641

IUPAC(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@@H](COC(F)F)N(C(=O)O)C1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H19F5N2O4/c15-12(16)25-7-10-5-8(6-21(10)13(23)24)11(22)20-3-1-9(2-4-20)14(17,18)19/h8-10,12H,1-7H2,(H,23,24)/t8-,10-/m0/s1
InChIKeyGMRFLGNIIQSWBL-WPRPVWTQSA-N
MW374.31 g/mol
LogP2.39
Rot. Bonds4

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

(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 175148641) has the molecular formula C14H19F5N2O4 and a molecular weight of 374.31 g/mol. Its IUPAC name is (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID175148641
Molecular FormulaC14H19F5N2O4
Molecular Weight374.31 g/mol
Exact Mass374.13
IUPAC Name(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@@H](COC(F)F)N(C(=O)O)C1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H19F5N2O4/c15-12(16)25-7-10-5-8(6-21(10)13(23)24)11(22)20-3-1-9(2-4-20)14(17,18)19/h8-10,12H,1-7H2,(H,23,24)/t8-,10-/m0/s1
InChIKeyGMRFLGNIIQSWBL-WPRPVWTQSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 175148641) is (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C([C@H]1C[C@@H](COC(F)F)N(C(=O)O)C1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GMRFLGNIIQSWBL-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H19F5N2O4/c15-12(16)25-7-10-5-8(6-21(10)13(23)24)11(22)20-3-1-9(2-4-20)14(17,18)19/h8-10,12H,1-7H2,(H,23,24)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S,4S)-2-(difluoromethoxymethyl)-4-[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 (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175148641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).