(2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid

C22H30F2N2O4 — CID 171626236

IUPAC(2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid
SMILESCC(C)C(=O)N1[C@H](C)CN([C@@H](c2c(F)cccc2F)C2CCOCC2)C[C@@H]1C(=O)O
InChIInChI=1S/C22H30F2N2O4/c1-13(2)21(27)26-14(3)11-25(12-18(26)22(28)29)20(15-7-9-30-10-8-15)19-16(23)5-4-6-17(19)24/h4-6,13-15,18,20H,7-12H2,1-3H3,(H,28,29)/t14-,18-,20-/m1/s1
InChIKeyCDGJLRFSLDDLQA-LXGCGDOSSA-N
MW424.49 g/mol
LogP3.07
Rot. Bonds5

About (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid

(2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid (PubChem CID 171626236) has the molecular formula C22H30F2N2O4 and a molecular weight of 424.49 g/mol. Its IUPAC name is (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid
PubChem CID171626236
Molecular FormulaC22H30F2N2O4
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name(2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid
SMILESCC(C)C(=O)N1[C@H](C)CN([C@@H](c2c(F)cccc2F)C2CCOCC2)C[C@@H]1C(=O)O
InChIInChI=1S/C22H30F2N2O4/c1-13(2)21(27)26-14(3)11-25(12-18(26)22(28)29)20(15-7-9-30-10-8-15)19-16(23)5-4-6-17(19)24/h4-6,13-15,18,20H,7-12H2,1-3H3,(H,28,29)/t14-,18-,20-/m1/s1
InChIKeyCDGJLRFSLDDLQA-LXGCGDOSSA-N
XLogP3.07
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-{4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl}butanoate
CID 16027898
(3R*,4R*)-1-[N-(4-fluorobenzyl)-N-methylglycyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70716307
2-[(3S)-3-(3,5-difluorophenyl)-1-oxo-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetic acid
CID 57974022
(5R)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
CID 66973433
(5S)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
CID 66973516
(5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
CID 66973573
2-[3-(3,5-Difluorophenyl)-1-oxo-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetic acid
CID 67311331
2-(4-(tert-butoxycarbonyl)-6-(3,5-difluorophenyl)-2-oxo-3-(tetrahydro-2H-pyran-4-yl)-piperazin-1-yl)ethanoic acid
CID 68154283
Butyl 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylate
CID 68154443
tert-butyl 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-3-oxo-2-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxylate
CID 68154662
(5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
CID 68704001
5-(3,5-Difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid
CID 68762400

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid (CID 171626236) is (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid is CC(C)C(=O)N1[C@H](C)CN([C@@H](c2c(F)cccc2F)C2CCOCC2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid?
The InChIKey is CDGJLRFSLDDLQA-LXGCGDOSSA-N. The full InChI is InChI=1S/C22H30F2N2O4/c1-13(2)21(27)26-14(3)11-25(12-18(26)22(28)29)20(15-7-9-30-10-8-15)19-16(23)5-4-6-17(19)24/h4-6,13-15,18,20H,7-12H2,1-3H3,(H,28,29)/t14-,18-,20-/m1/s1.
What are the key properties of (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid?
(2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid has a molecular weight of 424.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 171626236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).