tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate

C24H30ClNO3 — CID 67126823

IUPACtert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate
SMILESCOC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H30ClNO3/c1-23(2,3)29-22(27)26-15-13-24(28-4,14-16-26)17-19-7-5-6-8-21(19)18-9-11-20(25)12-10-18/h5-12H,13-17H2,1-4H3
InChIKeyVCBWSJSAPCTWIC-UHFFFAOYSA-N
MW415.96 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate

tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate (PubChem CID 67126823) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate
PubChem CID67126823
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Nametert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate
SMILESCOC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H30ClNO3/c1-23(2,3)29-22(27)26-15-13-24(28-4,14-16-26)17-19-7-5-6-8-21(19)18-9-11-20(25)12-10-18/h5-12H,13-17H2,1-4H3
InChIKeyVCBWSJSAPCTWIC-UHFFFAOYSA-N
XLogP5.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine
CID 67126569
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
CID 67226008
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate (CID 67126823) is tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate is COC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate?
The InChIKey is VCBWSJSAPCTWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-23(2,3)29-22(27)26-15-13-24(28-4,14-16-26)17-19-7-5-6-8-21(19)18-9-11-20(25)12-10-18/h5-12H,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate?
tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate has a molecular weight of 415.96 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 67126823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).