tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate

C22H29NO3 — CID 141072405

IUPACtert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C2=c3cccc4c3=C(CC2)CC4)CC1
InChIInChI=1S/C22H29NO3/c1-21(2,3)26-20(24)23-13-11-22(25,12-14-23)18-10-9-16-8-7-15-5-4-6-17(18)19(15)16/h4-6,25H,7-14H2,1-3H3
InChIKeyITWZXLKAWCCMBD-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate (PubChem CID 141072405) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate
PubChem CID141072405
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nametert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C2=c3cccc4c3=C(CC2)CC4)CC1
InChIInChI=1S/C22H29NO3/c1-21(2,3)26-20(24)23-13-11-22(25,12-14-23)18-10-9-16-8-7-15-5-4-6-17(18)19(15)16/h4-6,25H,7-14H2,1-3H3
InChIKeyITWZXLKAWCCMBD-UHFFFAOYSA-N
XLogP2.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate (CID 141072405) is tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C2=c3cccc4c3=C(CC2)CC4)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate?
The InChIKey is ITWZXLKAWCCMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-21(2,3)26-20(24)23-13-11-22(25,12-14-23)18-10-9-16-8-7-15-5-4-6-17(18)19(15)16/h4-6,25H,7-14H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 141072405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).