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

C25H30Cl2N2O2 — CID 166534830

IUPACmethyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)(C)c2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1
InChIInChI=1S/C25H30Cl2N2O2/c1-25(2,29-13-11-18(12-14-29)24(30)31-3)20-9-7-17(8-10-20)19-15-28(16-19)23-21(26)5-4-6-22(23)27/h4-10,18-19H,11-16H2,1-3H3
InChIKeyBKBZCBMOWMKKSP-UHFFFAOYSA-N
MW461.43 g/mol
LogP5.72
Rot. Bonds5

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

methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate (PubChem CID 166534830) has the molecular formula C25H30Cl2N2O2 and a molecular weight of 461.43 g/mol. Its IUPAC name is methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate
PubChem CID166534830
Molecular FormulaC25H30Cl2N2O2
Molecular Weight461.43 g/mol
Exact Mass460.17
IUPAC Namemethyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)(C)c2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1
InChIInChI=1S/C25H30Cl2N2O2/c1-25(2,29-13-11-18(12-14-29)24(30)31-3)20-9-7-17(8-10-20)19-15-28(16-19)23-21(26)5-4-6-22(23)27/h4-10,18-19H,11-16H2,1-3H3
InChIKeyBKBZCBMOWMKKSP-UHFFFAOYSA-N
XLogP5.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534880
ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534879
methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 166534542
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylate
CID 166534514
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4-methyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534874
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-[[6-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534572
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
CID 166534770
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 166534787

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate (CID 166534830) is methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C(C)(C)c2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1.
What is the InChIKey of methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate?
The InChIKey is BKBZCBMOWMKKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O2/c1-25(2,29-13-11-18(12-14-29)24(30)31-3)20-9-7-17(8-10-20)19-15-28(16-19)23-21(26)5-4-6-22(23)27/h4-10,18-19H,11-16H2,1-3H3.
What are the key properties of methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate?
methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate has a molecular weight of 461.43 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 166534830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).