(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid

C9H18N2O3 — CID 68807533

IUPAC(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1CCCO
InChIInChI=1S/C9H18N2O3/c1-8-7-11(9(13)14)5-4-10(8)3-2-6-12/h8,12H,2-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyLTDZHBONFKFWAH-QMMMGPOBSA-N
MW202.25 g/mol
LogP0.05
Rot. Bonds3

About (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid

(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 68807533) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
PubChem CID68807533
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1CCCO
InChIInChI=1S/C9H18N2O3/c1-8-7-11(9(13)14)5-4-10(8)3-2-6-12/h8,12H,2-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyLTDZHBONFKFWAH-QMMMGPOBSA-N
XLogP0.05
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid (CID 68807533) is (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1CCCO.
What is the InChIKey of (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is LTDZHBONFKFWAH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-8-7-11(9(13)14)5-4-10(8)3-2-6-12/h8,12H,2-7H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid?
(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68807533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).