tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate

C14H21ClN2O3 — CID 178200886

IUPACtert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(CCl)no2)CC1
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)19-13(18)17-6-4-10(5-7-17)12-8-11(9-15)16-20-12/h8,10H,4-7,9H2,1-3H3
InChIKeyOFYVWMREPMGSNS-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate (PubChem CID 178200886) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate
PubChem CID178200886
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Nametert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(CCl)no2)CC1
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)19-13(18)17-6-4-10(5-7-17)12-8-11(9-15)16-20-12/h8,10H,4-7,9H2,1-3H3
InChIKeyOFYVWMREPMGSNS-UHFFFAOYSA-N
XLogP3.53
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(hydroxymethyl)-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 115051908
tert-butyl 4-(2-chlorofuro[2,3-b]pyrazin-6-yl)piperidine-1-carboxylate
CID 86674884
tert-butyl 4-(2-propylfuro[2,3-b]pyrazin-6-yl)piperidine-1-carboxylate
CID 146868516
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate
CID 170904619
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylate
CID 162444848
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 130307042
tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 165440433
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
tert-butyl 4-[2-(aminomethyl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
CID 115051757
tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 126824579
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate (CID 178200886) is tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(CCl)no2)CC1.
What is the InChIKey of tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate?
The InChIKey is OFYVWMREPMGSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-14(2,3)19-13(18)17-6-4-10(5-7-17)12-8-11(9-15)16-20-12/h8,10H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate has a molecular weight of 300.79 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178200886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).