(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid

C20H30N2O4 — CID 67128113

IUPAC(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cc1ccc(CN2CCN(C(=O)O)[C@@H](CC(C)(C)C)C2)cc1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)12-17-14-21(9-10-22(17)19(24)25)13-16-7-5-15(6-8-16)11-18(23)26-4/h5-8,17H,9-14H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyJSSDGYFWPQCADH-KRWDZBQOSA-N
MW362.47 g/mol
LogP3.00
Rot. Bonds5

About (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid

(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 67128113) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID67128113
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cc1ccc(CN2CCN(C(=O)O)[C@@H](CC(C)(C)C)C2)cc1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)12-17-14-21(9-10-22(17)19(24)25)13-16-7-5-15(6-8-16)11-18(23)26-4/h5-8,17H,9-14H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyJSSDGYFWPQCADH-KRWDZBQOSA-N
XLogP3.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 71405548
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990230
methyl 2-(1,4-dibenzylpiperazin-2-yl)acetate
CID 22710010
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
(2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid
CID 68664475
4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073056
tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
CID 121207703
1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]ethanone
CID 141137845
(2R)-4-benzyl-2-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxylic acid
CID 68987473
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid (CID 67128113) is (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid is COC(=O)Cc1ccc(CN2CCN(C(=O)O)[C@@H](CC(C)(C)C)C2)cc1.
What is the InChIKey of (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is JSSDGYFWPQCADH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,3)12-17-14-21(9-10-22(17)19(24)25)13-16-7-5-15(6-8-16)11-18(23)26-4/h5-8,17H,9-14H2,1-4H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid?
(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67128113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).