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

C20H29ClN2O3 — CID 143183909

IUPACtert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
SMILESCC(=O)NCc1cc(Cl)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29ClN2O3/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/h10-11,15H,6-9,12H2,1-5H3,(H,22,24)
InChIKeyRHBAIIPBLILFSH-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.40
Rot. Bonds3

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

tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate (PubChem CID 143183909) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
PubChem CID143183909
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
SMILESCC(=O)NCc1cc(Cl)c(C)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29ClN2O3/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/h10-11,15H,6-9,12H2,1-5H3,(H,22,24)
InChIKeyRHBAIIPBLILFSH-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
CID 91282254
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
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-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
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
tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate (CID 143183909) is tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate is 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?
The InChIKey is RHBAIIPBLILFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/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/h10-11,15H,6-9,12H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 4.40, 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 is sourced from PubChem (CID 143183909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).