methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate

C21H29ClN2O3 — CID 45241280

IUPACmethyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(C2CCN(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C21H29ClN2O3/c1-27-21(26)7-6-20(25)24-12-9-17(10-13-24)18-8-11-23(15-18)14-16-2-4-19(22)5-3-16/h2-5,17-18H,6-15H2,1H3
InChIKeyZNLLZLNKPYHFAN-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.35
Rot. Bonds6

About methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 45241280) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID45241280
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Namemethyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(C2CCN(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C21H29ClN2O3/c1-27-21(26)7-6-20(25)24-12-9-17(10-13-24)18-8-11-23(15-18)14-16-2-4-19(22)5-3-16/h2-5,17-18H,6-15H2,1H3
InChIKeyZNLLZLNKPYHFAN-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate (CID 45241280) is methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(C2CCN(Cc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is ZNLLZLNKPYHFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-27-21(26)7-6-20(25)24-12-9-17(10-13-24)18-8-11-23(15-18)14-16-2-4-19(22)5-3-16/h2-5,17-18H,6-15H2,1H3.
What are the key properties of methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 392.93 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 45241280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).