tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate

C21H31ClN2O3 — CID 91282254

IUPACtert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
SMILESCC(=O)NCCc1cc(Cl)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31ClN2O3/c1-14-12-18(17(13-19(14)22)6-9-23-15(2)25)16-7-10-24(11-8-16)20(26)27-21(3,4)5/h12-13,16H,6-11H2,1-5H3,(H,23,25)
InChIKeyPYQBTQUJRRPBSD-UHFFFAOYSA-N
MW394.94 g/mol
LogP4.44
Rot. Bonds4

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

tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate (PubChem CID 91282254) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
PubChem CID91282254
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Nametert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
SMILESCC(=O)NCCc1cc(Cl)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31ClN2O3/c1-14-12-18(17(13-19(14)22)6-9-23-15(2)25)16-7-10-24(11-8-16)20(26)27-21(3,4)5/h12-13,16H,6-11H2,1-5H3,(H,23,25)
InChIKeyPYQBTQUJRRPBSD-UHFFFAOYSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
CID 143183909
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66559776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate (CID 91282254) is tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate is CC(=O)NCCc1cc(Cl)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate?
The InChIKey is PYQBTQUJRRPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-14-12-18(17(13-19(14)22)6-9-23-15(2)25)16-7-10-24(11-8-16)20(26)27-21(3,4)5/h12-13,16H,6-11H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate has a molecular weight of 394.94 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 91282254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).