tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate

C19H28ClNO3 — CID 126758413

IUPACtert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cccc(CCl)c2)CC1
InChIInChI=1S/C19H28ClNO3/c1-19(2,3)24-18(22)21-9-7-15(8-10-21)13-23-14-17-6-4-5-16(11-17)12-20/h4-6,11,15H,7-10,12-14H2,1-3H3
InChIKeyUMGFFUWBMMMUPS-UHFFFAOYSA-N
MW353.89 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate (PubChem CID 126758413) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate
PubChem CID126758413
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cccc(CCl)c2)CC1
InChIInChI=1S/C19H28ClNO3/c1-19(2,3)24-18(22)21-9-7-15(8-10-21)13-23-14-17-6-4-5-16(11-17)12-20/h4-6,11,15H,7-10,12-14H2,1-3H3
InChIKeyUMGFFUWBMMMUPS-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2-(phenylmethoxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128548
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[[2-amino-2-(2-chlorophenyl)ethoxy]methyl]piperidine-1-carboxylate
CID 69309645
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate (CID 126758413) is tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCc2cccc(CCl)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate?
The InChIKey is UMGFFUWBMMMUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-19(2,3)24-18(22)21-9-7-15(8-10-21)13-23-14-17-6-4-5-16(11-17)12-20/h4-6,11,15H,7-10,12-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate has a molecular weight of 353.89 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126758413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).