(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid

C12H21N3O3 — CID 81125395

IUPAC(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CN2CCNCC2)C1
InChIInChI=1S/C12H21N3O3/c16-11(9-14-6-3-13-4-7-14)15-5-1-2-10(8-15)12(17)18/h10,13H,1-9H2,(H,17,18)/t10-/m0/s1
InChIKeyROJSGBAQKMLFEH-JTQLQIEISA-N
MW255.32 g/mol
LogP-0.79
Rot. Bonds3

About (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid

(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid (PubChem CID 81125395) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid
PubChem CID81125395
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CN2CCNCC2)C1
InChIInChI=1S/C12H21N3O3/c16-11(9-14-6-3-13-4-7-14)15-5-1-2-10(8-15)12(17)18/h10,13H,1-9H2,(H,17,18)/t10-/m0/s1
InChIKeyROJSGBAQKMLFEH-JTQLQIEISA-N
XLogP-0.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(4-aminopiperidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125475
ethyl 1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylate
CID 43130738
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone
CID 55166951
2-methyl-2-[1-(2-piperazin-1-ylacetyl)piperidin-3-yl]propanoic acid
CID 83199263
1-(2-piperazin-1-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 61408074
1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441474
1-(4-carboxybutanoyl)piperidine-3-carboxylic acid
CID 54794401
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63167161
(2R)-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 78922997

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid (CID 81125395) is (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CN2CCNCC2)C1.
What is the InChIKey of (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid?
The InChIKey is ROJSGBAQKMLFEH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O3/c16-11(9-14-6-3-13-4-7-14)15-5-1-2-10(8-15)12(17)18/h10,13H,1-9H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid?
(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81125395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).