2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

C11H20N2O5 — CID 67221138

IUPAC2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)C(CO)C1
InChIInChI=1S/C11H20N2O5/c1-11(2,3)18-10(17)12-4-5-13(9(15)16)8(6-12)7-14/h8,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyNMVCTDVGNIQHDI-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.58
Rot. Bonds1

About 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (PubChem CID 67221138) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
PubChem CID67221138
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)C(CO)C1
InChIInChI=1S/C11H20N2O5/c1-11(2,3)18-10(17)12-4-5-13(9(15)16)8(6-12)7-14/h8,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyNMVCTDVGNIQHDI-UHFFFAOYSA-N
XLogP0.58
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 166888317
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
3-(4-hydroxybutyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69210456
(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
CID 175829504
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (CID 67221138) is 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)O)C(CO)C1.
What is the InChIKey of 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The InChIKey is NMVCTDVGNIQHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-11(2,3)18-10(17)12-4-5-13(9(15)16)8(6-12)7-14/h8,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67221138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).