(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid

C19H23FN4O4 — CID 70981695

IUPAC(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](Cn2cc(F)cn2)CN1C(=O)O
InChIInChI=1S/C19H23FN4O4/c1-14-8-22(12-18(25)28-13-15-5-3-2-4-6-15)17(11-24(14)19(26)27)10-23-9-16(20)7-21-23/h2-7,9,14,17H,8,10-13H2,1H3,(H,26,27)/t14-,17+/m1/s1
InChIKeyWURQTEOQIHWWEA-PBHICJAKSA-N
MW390.42 g/mol
LogP1.82
Rot. Bonds6

About (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid

(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid (PubChem CID 70981695) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid
PubChem CID70981695
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](Cn2cc(F)cn2)CN1C(=O)O
InChIInChI=1S/C19H23FN4O4/c1-14-8-22(12-18(25)28-13-15-5-3-2-4-6-15)17(11-24(14)19(26)27)10-23-9-16(20)7-21-23/h2-7,9,14,17H,8,10-13H2,1H3,(H,26,27)/t14-,17+/m1/s1
InChIKeyWURQTEOQIHWWEA-PBHICJAKSA-N
XLogP1.82
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 70981690
tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 134340551
benzyl 2-(4-methylpyrazol-1-yl)acetate
CID 121256178
benzyl 2-(4-hydroxy-2-methylpiperidin-1-yl)acetate
CID 167142775
(2S,5R)-4-[1-(4-fluorophenyl)-2-oxo-2-(2-phenylmethoxycarbonylhydrazinyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146466588
benzyl 2-(4-ethynylpyrazol-1-yl)acetate
CID 155798196
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
(2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid
CID 174146118

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid (CID 70981695) is (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid is C[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](Cn2cc(F)cn2)CN1C(=O)O.
What is the InChIKey of (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid?
The InChIKey is WURQTEOQIHWWEA-PBHICJAKSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-14-8-22(12-18(25)28-13-15-5-3-2-4-6-15)17(11-24(14)19(26)27)10-23-9-16(20)7-21-23/h2-7,9,14,17H,8,10-13H2,1H3,(H,26,27)/t14-,17+/m1/s1.
What are the key properties of (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid?
(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid has a molecular weight of 390.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 70981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).