tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate

C26H33ClN2O4 — CID 174868522

IUPACtert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCc2ccc(Cl)cc2)COC(=O)c2ccccc2)CC1
InChIInChI=1S/C26H33ClN2O4/c1-26(2,3)33-25(31)28-17-14-23(15-18-28)29(16-13-20-9-11-22(27)12-10-20)19-32-24(30)21-7-5-4-6-8-21/h4-12,23H,13-19H2,1-3H3
InChIKeyOTVJRZXBXABHDQ-UHFFFAOYSA-N
MW473.01 g/mol
LogP5.40
Rot. Bonds7

About tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate (PubChem CID 174868522) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate
PubChem CID174868522
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Nametert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCc2ccc(Cl)cc2)COC(=O)c2ccccc2)CC1
InChIInChI=1S/C26H33ClN2O4/c1-26(2,3)33-25(31)28-17-14-23(15-18-28)29(16-13-20-9-11-22(27)12-10-20)19-32-24(30)21-7-5-4-6-8-21/h4-12,23H,13-19H2,1-3H3
InChIKeyOTVJRZXBXABHDQ-UHFFFAOYSA-N
XLogP5.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-chlorophenyl)ethyl-(2-sulfamoylethyl)amino]piperidine-1-carboxylate
CID 121410334
tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate
CID 158882090
tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate
CID 121422691
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
CID 155269118
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 11316930
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate (CID 174868522) is tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCc2ccc(Cl)cc2)COC(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate?
The InChIKey is OTVJRZXBXABHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-26(2,3)33-25(31)28-17-14-23(15-18-28)29(16-13-20-9-11-22(27)12-10-20)19-32-24(30)21-7-5-4-6-8-21/h4-12,23H,13-19H2,1-3H3.
What are the key properties of tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate has a molecular weight of 473.01 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 174868522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).