tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C24H36ClN3O3 — CID 129197473

IUPACtert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1Cl
InChIInChI=1S/C24H36ClN3O3/c1-24(2,3)31-23(30)28-13-9-18(10-14-28)15-17-7-11-27(12-8-17)19-5-6-20(21(25)16-19)22(29)26-4/h5-6,16-18H,7-15H2,1-4H3,(H,26,29)
InChIKeyGKGXEACIGMGWAY-UHFFFAOYSA-N
MW450.02 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 129197473) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID129197473
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC Nametert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1Cl
InChIInChI=1S/C24H36ClN3O3/c1-24(2,3)31-23(30)28-13-9-18(10-14-28)15-17-7-11-27(12-8-17)19-5-6-20(21(25)16-19)22(29)26-4/h5-6,16-18H,7-15H2,1-4H3,(H,26,29)
InChIKeyGKGXEACIGMGWAY-UHFFFAOYSA-N
XLogP4.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 158123645
2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129197403
2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355434
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 177052893
2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide
CID 162619452
2-chloro-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178850
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 129197473) is tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1Cl.
What is the InChIKey of tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GKGXEACIGMGWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O3/c1-24(2,3)31-23(30)28-13-9-18(10-14-28)15-17-7-11-27(12-8-17)19-5-6-20(21(25)16-19)22(29)26-4/h5-6,16-18H,7-15H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 450.02 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129197473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).