methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate

C13H18ClN3O2 — CID 78977347

IUPACmethyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C13H18ClN3O2/c1-19-13(18)4-5-16-6-8-17(9-7-16)12-3-2-11(14)10-15-12/h2-3,10H,4-9H2,1H3
InChIKeyNEMVADFZKPWLBK-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.42
Rot. Bonds4

About methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate

methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate (PubChem CID 78977347) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate
PubChem CID78977347
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Namemethyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C13H18ClN3O2/c1-19-13(18)4-5-16-6-8-17(9-7-16)12-3-2-11(14)10-15-12/h2-3,10H,4-9H2,1H3
InChIKeyNEMVADFZKPWLBK-UHFFFAOYSA-N
XLogP1.42
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]propanoate
CID 106504838
methyl 3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanoate
CID 80703579
N-[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 122157779
methyl 3-[4-(6-ethoxypyrazin-2-yl)piperazin-1-yl]propanoate
CID 81422160
methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate
CID 104843535
1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63237417
methyl 3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propanoate
CID 115538512
1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butan-2-amine
CID 82167513
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate
CID 174401192
methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
CID 113219646
(2R)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 94781788
4-(5-chloro-2-pyridinyl)-N-[(2R)-2-methoxy-3,3-dimethylbutyl]piperazine-1-carboxamide
CID 95905728

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate (CID 78977347) is methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate?
The InChIKey is NEMVADFZKPWLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-19-13(18)4-5-16-6-8-17(9-7-16)12-3-2-11(14)10-15-12/h2-3,10H,4-9H2,1H3.
What are the key properties of methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate?
methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate has a molecular weight of 283.76 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 78977347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).