methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate

C21H28F2N2O3 — CID 45175652

IUPACmethyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C21H28F2N2O3/c1-28-20(27)6-5-19(26)25-12-9-16(14-25)15-7-10-24(11-8-15)13-17-3-2-4-18(22)21(17)23/h2-4,15-16H,5-14H2,1H3
InChIKeyDUTHVTPPVTWGAS-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.98
Rot. Bonds6

About methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate

methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 45175652) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID45175652
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Namemethyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C21H28F2N2O3/c1-28-20(27)6-5-19(26)25-12-9-16(14-25)15-7-10-24(11-8-15)13-17-3-2-4-18(22)21(17)23/h2-4,15-16H,5-14H2,1H3
InChIKeyDUTHVTPPVTWGAS-UHFFFAOYSA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
(1-Benzylpiperidin-4-yl)-pyrrolidin-1-ylmethanone
CID 883949
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Methyl 4-(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate
CID 23723487
Ethyl 1-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943
Methyl 1-benzylpiperidine-4-carboxylate
CID 11436222
Methyl 4-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}-4-oxobutanoate
CID 23724012
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
CID 24790641
1-Benzyl-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 217801
1-((2,6-Difluorophenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17823352

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate (CID 45175652) is methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is DUTHVTPPVTWGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-28-20(27)6-5-19(26)25-12-9-16(14-25)15-7-10-24(11-8-15)13-17-3-2-4-18(22)21(17)23/h2-4,15-16H,5-14H2,1H3.
What are the key properties of methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate?
methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 394.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 45175652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).