methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate

C18H25FN2O3 — CID 45237627

IUPACmethyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)C1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C18H25FN2O3/c1-20(17(22)9-10-18(23)24-2)15-7-5-11-21(13-15)12-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-13H2,1-2H3
InChIKeyAAOWGEMMPYPNMF-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate

methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate (PubChem CID 45237627) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
PubChem CID45237627
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Namemethyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)C1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C18H25FN2O3/c1-20(17(22)9-10-18(23)24-2)15-7-5-11-21(13-15)12-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-13H2,1-2H3
InChIKeyAAOWGEMMPYPNMF-UHFFFAOYSA-N
XLogP2.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-Methyl-piperidin-4-yl)-N-phenethyl-succinamic acid
CID 24746964
1-{4-[(4-Fluorophenyl)methyl]piperazin-1-yl}propan-1-one
CID 19323503
1-[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742529
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Methyl 4-(benzyl{2-[benzyl(4-methoxy-4-oxobutanoyl)amino]ethyl}amino)-4-oxobutanoate
CID 2835079
Methyl 4-(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate
CID 23723487
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-acetamide
CID 44404544
N-(4-fluorobenzyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3443634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate (CID 45237627) is methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)C1CCCN(Cc2ccccc2F)C1.
What is the InChIKey of methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate?
The InChIKey is AAOWGEMMPYPNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-20(17(22)9-10-18(23)24-2)15-7-5-11-21(13-15)12-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-13H2,1-2H3.
What are the key properties of methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate?
methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate has a molecular weight of 336.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 45237627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).