tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate

C18H25NO3 — CID 102537824

IUPACtert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(c3ccccc3)CO2)CC1
InChIInChI=1S/C18H25NO3/c1-17(2,3)22-16(20)19-11-9-15(10-12-19)18(13-21-18)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyLEHUMZHOIFDZSV-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate

tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate (PubChem CID 102537824) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
PubChem CID102537824
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(c3ccccc3)CO2)CC1
InChIInChI=1S/C18H25NO3/c1-17(2,3)22-16(20)19-11-9-15(10-12-19)18(13-21-18)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyLEHUMZHOIFDZSV-UHFFFAOYSA-N
XLogP3.56
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 4-(5-hydroxy-3-phenyl-4H-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 59731869
tert-butyl 7-hydroxy-7-phenyl-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 134231147
1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 145196353
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate (CID 102537824) is tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2(c3ccccc3)CO2)CC1.
What is the InChIKey of tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate?
The InChIKey is LEHUMZHOIFDZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17(2,3)22-16(20)19-11-9-15(10-12-19)18(13-21-18)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 102537824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).