tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate

C21H31NO4 — CID 154714361

IUPACtert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCC(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H31NO4/c1-21(2,3)26-20(24)22-13-11-18(12-14-22)15-25-16-19(23)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
InChIKeyIYDOXPZSAMMWLH-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.85
Rot. Bonds7

About tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate (PubChem CID 154714361) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate
PubChem CID154714361
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCC(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H31NO4/c1-21(2,3)26-20(24)22-13-11-18(12-14-22)15-25-16-19(23)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
InChIKeyIYDOXPZSAMMWLH-UHFFFAOYSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
1-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutanoyl]pyrrolidine
CID 3795985
ethyl 4-(2-phenylethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate
CID 16187606
3-(2,2-dimethyloxan-4-yl)-3-phenyl-N,N-dipropylpropanamide
CID 2957681
Morpholine, 4-(5-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-1-oxo-5-phenylpentyl)-
CID 3086755
1-tert-Butyl 3-ethyl 3-benzylpiperidine-1,3-dicarboxylate
CID 19696502
tert-Butyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44607713
Ethyl 1-(2-butynoyl)-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16190021
N-Methyl-N-[(oxan-4-YL)methyl]-4-phenylbutanamide
CID 91914992
1-O-tert-butyl 3-O-ethyl 2-butyl-4-phenylpiperidine-1,3-dicarboxylate
CID 168290958
1-tert-Butyl 4-ethyl 4-benzylpiperidine-1,4-dicarboxylate
CID 16218271
1-Tert-butyl 4-ethyl 4-(4-fluorobenzyl)piperidine-1,4-dicarboxylate
CID 16218275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate (CID 154714361) is tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCC(=O)CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate?
The InChIKey is IYDOXPZSAMMWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-21(2,3)26-20(24)22-13-11-18(12-14-22)15-25-16-19(23)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 154714361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).