(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid

C14H21F5N2O3 — CID 175154666

IUPAC(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](CN2CCC(C(F)(F)F)CC2)C[C@H]1COC(F)F
InChIInChI=1S/C14H21F5N2O3/c15-12(16)24-8-11-5-9(7-21(11)13(22)23)6-20-3-1-10(2-4-20)14(17,18)19/h9-12H,1-8H2,(H,22,23)/t9-,11+/m1/s1
InChIKeyAKSLOMAKBOJKCB-KOLCDFICSA-N
MW360.32 g/mol
LogP2.87
Rot. Bonds5

About (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid

(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 175154666) has the molecular formula C14H21F5N2O3 and a molecular weight of 360.32 g/mol. Its IUPAC name is (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID175154666
Molecular FormulaC14H21F5N2O3
Molecular Weight360.32 g/mol
Exact Mass360.15
IUPAC Name(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](CN2CCC(C(F)(F)F)CC2)C[C@H]1COC(F)F
InChIInChI=1S/C14H21F5N2O3/c15-12(16)24-8-11-5-9(7-21(11)13(22)23)6-20-3-1-10(2-4-20)14(17,18)19/h9-12H,1-8H2,(H,22,23)/t9-,11+/m1/s1
InChIKeyAKSLOMAKBOJKCB-KOLCDFICSA-N
XLogP2.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid (CID 175154666) is (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@@H](CN2CCC(C(F)(F)F)CC2)C[C@H]1COC(F)F.
What is the InChIKey of (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AKSLOMAKBOJKCB-KOLCDFICSA-N. The full InChI is InChI=1S/C14H21F5N2O3/c15-12(16)24-8-11-5-9(7-21(11)13(22)23)6-20-3-1-10(2-4-20)14(17,18)19/h9-12H,1-8H2,(H,22,23)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 360.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175154666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).