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

C19H28ClNO3 — CID 59371348

IUPACtert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H28ClNO3/c1-19(2,3)24-18(22)21-11-8-15(9-12-21)10-13-23-14-16-4-6-17(20)7-5-16/h4-7,15H,8-14H2,1-3H3
InChIKeyOVQMASVKXILZMX-UHFFFAOYSA-N
MW353.89 g/mol
LogP4.89
Rot. Bonds5

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

tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate (PubChem CID 59371348) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate
PubChem CID59371348
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H28ClNO3/c1-19(2,3)24-18(22)21-11-8-15(9-12-21)10-13-23-14-16-4-6-17(20)7-5-16/h4-7,15H,8-14H2,1-3H3
InChIKeyOVQMASVKXILZMX-UHFFFAOYSA-N
XLogP4.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate (CID 59371348) is tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOCc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is OVQMASVKXILZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-19(2,3)24-18(22)21-11-8-15(9-12-21)10-13-23-14-16-4-6-17(20)7-5-16/h4-7,15H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 353.89 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59371348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).