tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate

C20H30ClNO3 — CID 158514756

IUPACtert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(CCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClNO3/c1-20(2,3)25-19(23)15-16-9-12-22(13-10-16)11-4-14-24-18-7-5-17(21)6-8-18/h5-8,16H,4,9-15H2,1-3H3
InChIKeySZXXEXRGZHYUCT-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate

tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate (PubChem CID 158514756) has the molecular formula C20H30ClNO3 and a molecular weight of 367.92 g/mol. Its IUPAC name is tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate
PubChem CID158514756
Molecular FormulaC20H30ClNO3
Molecular Weight367.92 g/mol
Exact Mass367.19
IUPAC Nametert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(CCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClNO3/c1-20(2,3)25-19(23)15-16-9-12-22(13-10-16)11-4-14-24-18-7-5-17(21)6-8-18/h5-8,16H,4,9-15H2,1-3H3
InChIKeySZXXEXRGZHYUCT-UHFFFAOYSA-N
XLogP4.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenoxy)propyl]-4-ethylpiperidine
CID 159435771
2-[1-[3-(4-chlorophenoxy)propyl]pyrrolidin-3-yl]ethanol
CID 115648137
N-[[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927795
1-[3-(4-chlorophenoxy)propyl]-3-methylpyrrolidine
CID 138636815
N-[(4-chlorophenoxy)-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]methyl]acetamide
CID 153436133
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 44907120
1-[3-(4-tert-butylphenoxy)propyl]piperidine-4-carboxamide
CID 9443262
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
CID 161078948
1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate (CID 158514756) is tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(CCCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate?
The InChIKey is SZXXEXRGZHYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO3/c1-20(2,3)25-19(23)15-16-9-12-22(13-10-16)11-4-14-24-18-7-5-17(21)6-8-18/h5-8,16H,4,9-15H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate has a molecular weight of 367.92 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate is sourced from PubChem (CID 158514756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).