(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid

C9H18N2O3 — CID 134500157

IUPAC(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid
SMILESCC(C)N1CCN(C(=O)O)C[C@H]1CO
InChIInChI=1S/C9H18N2O3/c1-7(2)11-4-3-10(9(13)14)5-8(11)6-12/h7-8,12H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyHJHDAULYFMIZJJ-QMMMGPOBSA-N
MW202.25 g/mol
LogP0.05
Rot. Bonds2

About (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid

(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid (PubChem CID 134500157) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid
PubChem CID134500157
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid
SMILESCC(C)N1CCN(C(=O)O)C[C@H]1CO
InChIInChI=1S/C9H18N2O3/c1-7(2)11-4-3-10(9(13)14)5-8(11)6-12/h7-8,12H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyHJHDAULYFMIZJJ-QMMMGPOBSA-N
XLogP0.05
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid
CID 83819489
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid
CID 70656051
[(2S,5S)-5-methyl-1,4-di(propan-2-yl)piperazin-2-yl]methanol
CID 171587567
(3R)-3-(methoxymethyl)-4-(2-methylpropyl)piperazine-1-carboxylic acid
CID 174172845
1,3-di(propan-2-yl)imidazolidine-2-carboxylic acid
CID 126689000
4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 66697151
[3-(dimethylamino)phenyl]-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 96578559
[3-(dimethylamino)phenyl]-(3-ethyl-4-propan-2-ylpiperazin-1-yl)methanone
CID 70762011

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid (CID 134500157) is (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid is CC(C)N1CCN(C(=O)O)C[C@H]1CO.
What is the InChIKey of (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid?
The InChIKey is HJHDAULYFMIZJJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7(2)11-4-3-10(9(13)14)5-8(11)6-12/h7-8,12H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid?
(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid is sourced from PubChem (CID 134500157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).