methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate

C13H18ClN3O2 — CID 59772633

IUPACmethyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1
InChIInChI=1S/C13H18ClN3O2/c1-3-10-8-17(5-4-15-10)12-11(14)6-9(7-16-12)13(18)19-2/h6-7,10,15H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyMIWQSHLCEXBLKV-JTQLQIEISA-N
MW283.76 g/mol
LogP1.71
Rot. Bonds3

About methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59772633) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID59772633
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Namemethyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1
InChIInChI=1S/C13H18ClN3O2/c1-3-10-8-17(5-4-15-10)12-11(14)6-9(7-16-12)13(18)19-2/h6-7,10,15H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyMIWQSHLCEXBLKV-JTQLQIEISA-N
XLogP1.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate (CID 59772633) is methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate is CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1.
What is the InChIKey of methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is MIWQSHLCEXBLKV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-3-10-8-17(5-4-15-10)12-11(14)6-9(7-16-12)13(18)19-2/h6-7,10,15H,3-5,8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 283.76 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59772633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).