tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate

C17H30ClNO4 — CID 68522837

IUPACtert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate
SMILESCC(Cl)OC(=O)CCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30ClNO4/c1-13(18)22-15(20)8-6-5-7-14-9-11-19(12-10-14)16(21)23-17(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyCLFNXHUSGSWEBI-UHFFFAOYSA-N
MW347.88 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate

tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate (PubChem CID 68522837) has the molecular formula C17H30ClNO4 and a molecular weight of 347.88 g/mol. Its IUPAC name is tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate
PubChem CID68522837
Molecular FormulaC17H30ClNO4
Molecular Weight347.88 g/mol
Exact Mass347.19
IUPAC Nametert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate
SMILESCC(Cl)OC(=O)CCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30ClNO4/c1-13(18)22-15(20)8-6-5-7-14-9-11-19(12-10-14)16(21)23-17(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyCLFNXHUSGSWEBI-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 160709457
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]butanoic acid
CID 54240030
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-[(4Z)-4-amino-4-hydroxyiminobutyl]piperidine-1-carboxylate
CID 167508378
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-[5-tri(propan-2-yl)silylpent-4-ynyl]piperidine-1-carboxylate
CID 178018979
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 3-(4-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 70323559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate (CID 68522837) is tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate is CC(Cl)OC(=O)CCCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate?
The InChIKey is CLFNXHUSGSWEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClNO4/c1-13(18)22-15(20)8-6-5-7-14-9-11-19(12-10-14)16(21)23-17(2,3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate?
tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate has a molecular weight of 347.88 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate is sourced from PubChem (CID 68522837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).