methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate

C13H16ClN3O3 — CID 66482573

IUPACmethyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C13H16ClN3O3/c1-20-12(18)9-16-4-6-17(7-5-16)13(19)10-2-3-15-8-11(10)14/h2-3,8H,4-7,9H2,1H3
InChIKeyOMSIYOJRGMPFTL-UHFFFAOYSA-N
MW297.74 g/mol
LogP0.67
Rot. Bonds3

About methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate

methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate (PubChem CID 66482573) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
PubChem CID66482573
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Namemethyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C13H16ClN3O3/c1-20-12(18)9-16-4-6-17(7-5-16)13(19)10-2-3-15-8-11(10)14/h2-3,8H,4-7,9H2,1H3
InChIKeyOMSIYOJRGMPFTL-UHFFFAOYSA-N
XLogP0.67
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 114036479
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
(4-aminopiperidin-1-yl)-(3-chloro-4-pyridinyl)methanone
CID 66482030
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66462416
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 66463211
(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918701
methyl 3-chloropyridine-4-carboxylate
CID 15324397
(3-chloro-4-pyridinyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 118790896
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 91648718

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate (CID 66482573) is methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2ccncc2Cl)CC1.
What is the InChIKey of methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate?
The InChIKey is OMSIYOJRGMPFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-20-12(18)9-16-4-6-17(7-5-16)13(19)10-2-3-15-8-11(10)14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate?
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate has a molecular weight of 297.74 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 66482573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).