tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane

C22H35ClN2O3 — CID 143183908

IUPACtert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(=O)NCc1cc(Cl)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29ClN2O3.C2H6/c1-13-10-17(16(11-18(13)21)12-22-14(2)24)15-6-8-23(9-7-15)19(25)26-20(3,4)5;1-2/h10-11,15H,6-9,12H2,1-5H3,(H,22,24);1-2H3
InChIKeyBAKVZJNNIPNVPJ-UHFFFAOYSA-N
MW410.99 g/mol
LogP5.43
Rot. Bonds3

About tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane (PubChem CID 143183908) has the molecular formula C22H35ClN2O3 and a molecular weight of 410.99 g/mol. Its IUPAC name is tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane
PubChem CID143183908
Molecular FormulaC22H35ClN2O3
Molecular Weight410.99 g/mol
Exact Mass410.23
IUPAC Nametert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(=O)NCc1cc(Cl)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29ClN2O3.C2H6/c1-13-10-17(16(11-18(13)21)12-22-14(2)24)15-6-8-23(9-7-15)19(25)26-20(3,4)5;1-2/h10-11,15H,6-9,12H2,1-5H3,(H,22,24);1-2H3
InChIKeyBAKVZJNNIPNVPJ-UHFFFAOYSA-N
XLogP5.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl (R)-3-(2-acetamidopropan-2-yl)-6-chloro-5-methyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 24805585
tert-butyl (1S)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 59655946
Tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 91372869
Tert-butyl 4-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 171622018
tert-Butyl 4-((4-chlorobenzyl)carbamoyl)piperidine-1-carboxylate
CID 9191511
Tert-Butyl 4-{2-[(1S)-1-(Acetylamino)Ethyl]-4-Chlorophenyl}Piperidine-1-Carboxylate
CID 11668043
Tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate
CID 11682348
Tert-butyl 4-[2-[[4-(4-chlorophenyl)phenyl]methylamino]ethyl]-3-oxopiperazine-1-carboxylate
CID 21936184
Tert-butyl 4-[2-[[4-(4-chlorophenyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate
CID 21936409
Tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate
CID 22236545
tert-Butyl 4-((2,4-dichlorobenzyl)carbamoyl)piperidine-1-carboxylate
CID 37842020
tert-Butyl [1-(4-chlorobenzyl)piperidin-4-yl]methylcarbamate
CID 52820695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane (CID 143183908) is tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane is CC.CC(=O)NCc1cc(Cl)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane?
The InChIKey is BAKVZJNNIPNVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3.C2H6/c1-13-10-17(16(11-18(13)21)12-22-14(2)24)15-6-8-23(9-7-15)19(25)26-20(3,4)5;1-2/h10-11,15H,6-9,12H2,1-5H3,(H,22,24);1-2H3.
What are the key properties of tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane has a molecular weight of 410.99 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143183908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).