tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate

C45H69N3O9 — CID 162054470

IUPACtert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate
SMILESCC(C)(C)OC(=O)N1CCC(CCO)CC1.CC(C)(C)OC(=O)N1CCC(CCOC(=O)c2ccccc2)CC1.O=C(OCCC1CCNCC1)c1ccccc1
InChIInChI=1S/C19H27NO4.C14H19NO2.C12H23NO3/c1-19(2,3)24-18(22)20-12-9-15(10-13-20)11-14-23-17(21)16-7-5-4-6-8-16;16-14(13-4-2-1-3-5-13)17-11-8-12-6-9-15-10-7-12;1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14/h4-8,15H,9-14H2,1-3H3;1-5,12,15H,6-11H2;10,14H,4-9H2,1-3H3
InChIKeyYYZKUZOFXCURAR-UHFFFAOYSA-N
MW796.06 g/mol
LogP8.13
Rot. Bonds10

About tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate

tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate (PubChem CID 162054470) has the molecular formula C45H69N3O9 and a molecular weight of 796.06 g/mol. Its IUPAC name is tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate
PubChem CID162054470
Molecular FormulaC45H69N3O9
Molecular Weight796.06 g/mol
Exact Mass795.50
IUPAC Nametert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate
SMILESCC(C)(C)OC(=O)N1CCC(CCO)CC1.CC(C)(C)OC(=O)N1CCC(CCOC(=O)c2ccccc2)CC1.O=C(OCCC1CCNCC1)c1ccccc1
InChIInChI=1S/C19H27NO4.C14H19NO2.C12H23NO3/c1-19(2,3)24-18(22)20-12-9-15(10-13-20)11-14-23-17(21)16-7-5-4-6-8-16;16-14(13-4-2-1-3-5-13)17-11-8-12-6-9-15-10-7-12;1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14/h4-8,15H,9-14H2,1-3H3;1-5,12,15H,6-11H2;10,14H,4-9H2,1-3H3
InChIKeyYYZKUZOFXCURAR-UHFFFAOYSA-N
XLogP8.13
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.06
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 166066135
tert-butyl 4-hydroxy-4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 171485202
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 71630099
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate?
The IUPAC name of tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate (CID 162054470) is tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate.
What is the SMILES notation for tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate?
The canonical SMILES for tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate is CC(C)(C)OC(=O)N1CCC(CCO)CC1.CC(C)(C)OC(=O)N1CCC(CCOC(=O)c2ccccc2)CC1.O=C(OCCC1CCNCC1)c1ccccc1.
What is the InChIKey of tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate?
The InChIKey is YYZKUZOFXCURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4.C14H19NO2.C12H23NO3/c1-19(2,3)24-18(22)20-12-9-15(10-13-20)11-14-23-17(21)16-7-5-4-6-8-16;16-14(13-4-2-1-3-5-13)17-11-8-12-6-9-15-10-7-12;1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14/h4-8,15H,9-14H2,1-3H3;1-5,12,15H,6-11H2;10,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate?
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate has a molecular weight of 796.06 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate is sourced from PubChem (CID 162054470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).