2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid

C12H14ClN3O3 — CID 114036479

IUPAC2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2cnccc2Cl)CC1
InChIInChI=1S/C12H14ClN3O3/c13-10-1-2-14-7-9(10)12(19)16-5-3-15(4-6-16)8-11(17)18/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeySBFFMBOBWUIELY-UHFFFAOYSA-N
MW283.71 g/mol
LogP0.58
Rot. Bonds3

About 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid

2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid (PubChem CID 114036479) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid
PubChem CID114036479
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2cnccc2Cl)CC1
InChIInChI=1S/C12H14ClN3O3/c13-10-1-2-14-7-9(10)12(19)16-5-3-15(4-6-16)8-11(17)18/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeySBFFMBOBWUIELY-UHFFFAOYSA-N
XLogP0.58
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 81225735
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
(4-chloro-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 81226182
(4-chloro-3-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225158
(4-chloro-3-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81232947
8-azaspiro[4.5]decan-8-yl-(4-chloro-3-pyridinyl)methanone
CID 81226318
(4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 81230618
(4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 81226471
2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825146
2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 81454330
(4-chloro-3-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103873753

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid (CID 114036479) is 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)c2cnccc2Cl)CC1.
What is the InChIKey of 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid?
The InChIKey is SBFFMBOBWUIELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-10-1-2-14-7-9(10)12(19)16-5-3-15(4-6-16)8-11(17)18/h1-2,7H,3-6,8H2,(H,17,18).
What are the key properties of 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid?
2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid has a molecular weight of 283.71 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 114036479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).