(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid

C12H22N2O7S — CID 175829504

IUPAC(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)C[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C12H22N2O7S/c1-12(2,3)21-11(17)14-6-5-13(10(15)16)7-9(14)8-20-22(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyNUYROJGYRMZFDO-SECBINFHSA-N
MW338.38 g/mol
LogP0.56
Rot. Bonds3

About (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid

(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid (PubChem CID 175829504) has the molecular formula C12H22N2O7S and a molecular weight of 338.38 g/mol. Its IUPAC name is (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
PubChem CID175829504
Molecular FormulaC12H22N2O7S
Molecular Weight338.38 g/mol
Exact Mass338.11
IUPAC Name(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)C[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C12H22N2O7S/c1-12(2,3)21-11(17)14-6-5-13(10(15)16)7-9(14)8-20-22(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyNUYROJGYRMZFDO-SECBINFHSA-N
XLogP0.56
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
3-(4-hydroxybutyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69210456
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carboxylic acid
CID 123363014
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid (CID 175829504) is (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)O)C[C@@H]1COS(C)(=O)=O.
What is the InChIKey of (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid?
The InChIKey is NUYROJGYRMZFDO-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2O7S/c1-12(2,3)21-11(17)14-6-5-13(10(15)16)7-9(14)8-20-22(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid?
(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175829504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).