methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate

C26H30Cl2N2O2 — CID 166534542

IUPACmethyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2C2CC2)CC1
InChIInChI=1S/C26H30Cl2N2O2/c1-32-26(31)18-9-11-29(12-10-18)14-20-8-7-19(13-22(20)17-5-6-17)21-15-30(16-21)25-23(27)3-2-4-24(25)28/h2-4,7-8,13,17-18,21H,5-6,9-12,14-16H2,1H3
InChIKeyJYPQERWGRQMVDU-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.86
Rot. Bonds6

About methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate

methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 166534542) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
PubChem CID166534542
Molecular FormulaC26H30Cl2N2O2
Molecular Weight473.44 g/mol
Exact Mass472.17
IUPAC Namemethyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2C2CC2)CC1
InChIInChI=1S/C26H30Cl2N2O2/c1-32-26(31)18-9-11-29(12-10-18)14-20-8-7-19(13-22(20)17-5-6-17)21-15-30(16-21)25-23(27)3-2-4-24(25)28/h2-4,7-8,13,17-18,21H,5-6,9-12,14-16H2,1H3
InChIKeyJYPQERWGRQMVDU-UHFFFAOYSA-N
XLogP5.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
methyl 1-[[6-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534572
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4-methyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534874
methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534830
methyl 1-[[6-[1-(2,6-dichlorophenyl)azetidin-3-yl]-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534897
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534649
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylate
CID 166534514
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166534947
methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate
CID 166534524
carbanide;1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]benzene-2,6-diid-1-yl]methyl]piperidine-4-carboxylic acid;praseodymium
CID 166534504
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
CID 166534770
methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate
CID 166534584

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate (CID 166534542) is methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2C2CC2)CC1.
What is the InChIKey of methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is JYPQERWGRQMVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2/c1-32-26(31)18-9-11-29(12-10-18)14-20-8-7-19(13-22(20)17-5-6-17)21-15-30(16-21)25-23(27)3-2-4-24(25)28/h2-4,7-8,13,17-18,21H,5-6,9-12,14-16H2,1H3.
What are the key properties of methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate?
methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166534542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).