methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate

C18H23N3O3 — CID 97058450

IUPACmethyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)N2CCN(Cc3ccncc3)CC2)o1
InChIInChI=1S/C18H23N3O3/c1-14(16-3-4-17(24-16)18(22)23-2)21-11-9-20(10-12-21)13-15-5-7-19-8-6-15/h3-8,14H,9-13H2,1-2H3/t14-/m0/s1
InChIKeyXOPYIKRKJUVNRX-AWEZNQCLSA-N
MW329.40 g/mol
LogP2.34
Rot. Bonds5

About methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate

methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate (PubChem CID 97058450) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate
PubChem CID97058450
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)N2CCN(Cc3ccncc3)CC2)o1
InChIInChI=1S/C18H23N3O3/c1-14(16-3-4-17(24-16)18(22)23-2)21-11-9-20(10-12-21)13-15-5-7-19-8-6-15/h3-8,14H,9-13H2,1-2H3/t14-/m0/s1
InChIKeyXOPYIKRKJUVNRX-AWEZNQCLSA-N
XLogP2.34
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate
CID 75445710
methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate
CID 97333304
methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
CID 107405158
methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
CID 79006384
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate
CID 79086279
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
CID 51939364
methyl 5-[1-[methyl(2-pyridin-4-ylethyl)amino]ethyl]furan-2-carboxylate
CID 79086387
methyl 5-[(1R)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
CID 33180574
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate
CID 78920571

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate (CID 97058450) is methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate is COC(=O)c1ccc([C@H](C)N2CCN(Cc3ccncc3)CC2)o1.
What is the InChIKey of methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate?
The InChIKey is XOPYIKRKJUVNRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-14(16-3-4-17(24-16)18(22)23-2)21-11-9-20(10-12-21)13-15-5-7-19-8-6-15/h3-8,14H,9-13H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate?
methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 97058450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).