lithium tert-butyl 4-phenylpiperidine-1-carboxylate

C16H22LiNO2 — CID 146509174

IUPAClithium tert-butyl 4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[c-]cccc2)CC1.[Li+]
InChIInChI=1S/C16H22NO2.Li/c1-16(2,3)19-15(18)17-11-9-14(10-12-17)13-7-5-4-6-8-13;/h4-7,14H,9-12H2,1-3H3;/q-1;+1
InChIKeyNYOQCBHIJZVYGC-UHFFFAOYSA-N
MW267.30 g/mol
LogP0.61
Rot. Bonds1

About lithium tert-butyl 4-phenylpiperidine-1-carboxylate

lithium tert-butyl 4-phenylpiperidine-1-carboxylate (PubChem CID 146509174) has the molecular formula C16H22LiNO2 and a molecular weight of 267.30 g/mol. Its IUPAC name is lithium tert-butyl 4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 4-phenylpiperidine-1-carboxylate
PubChem CID146509174
Molecular FormulaC16H22LiNO2
Molecular Weight267.30 g/mol
Exact Mass267.18
IUPAC Namelithium tert-butyl 4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[c-]cccc2)CC1.[Li+]
InChIInChI=1S/C16H22NO2.Li/c1-16(2,3)19-15(18)17-11-9-14(10-12-17)13-7-5-4-6-8-13;/h4-7,14H,9-12H2,1-3H3;/q-1;+1
InChIKeyNYOQCBHIJZVYGC-UHFFFAOYSA-N
XLogP0.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium tert-butyl 4-phenylpiperidine-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 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 4-phenylpiperidine-1-carboxylate?
The IUPAC name of lithium tert-butyl 4-phenylpiperidine-1-carboxylate (CID 146509174) is lithium tert-butyl 4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 4-phenylpiperidine-1-carboxylate?
The canonical SMILES for lithium tert-butyl 4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[c-]cccc2)CC1.[Li+].
What is the InChIKey of lithium tert-butyl 4-phenylpiperidine-1-carboxylate?
The InChIKey is NYOQCBHIJZVYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO2.Li/c1-16(2,3)19-15(18)17-11-9-14(10-12-17)13-7-5-4-6-8-13;/h4-7,14H,9-12H2,1-3H3;/q-1;+1.
What are the key properties of lithium tert-butyl 4-phenylpiperidine-1-carboxylate?
lithium tert-butyl 4-phenylpiperidine-1-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 146509174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).