tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate

C38H49NO4 — CID 134583005

IUPACtert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate
SMILESCCCCOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C38H49NO4/c1-5-6-25-41-33-17-19-35-31(27-33)14-18-34(29-10-8-7-9-11-29)36(35)30-12-15-32(16-13-30)42-26-22-28-20-23-39(24-21-28)37(40)43-38(2,3)4/h7-13,15-17,19,27-28,34,36H,5-6,14,18,20-26H2,1-4H3/t34-,36+/m1/s1
InChIKeyJAKIQKRMPIPOGJ-VHFKIGOXSA-N
MW583.81 g/mol
LogP9.14
Rot. Bonds10

About tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 134583005) has the molecular formula C38H49NO4 and a molecular weight of 583.81 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID134583005
Molecular FormulaC38H49NO4
Molecular Weight583.81 g/mol
Exact Mass583.37
IUPAC Nametert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate
SMILESCCCCOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C38H49NO4/c1-5-6-25-41-33-17-19-35-31(27-33)14-18-34(29-10-8-7-9-11-29)36(35)30-12-15-32(16-13-30)42-26-22-28-20-23-39(24-21-28)37(40)43-38(2,3)4/h7-13,15-17,19,27-28,34,36H,5-6,14,18,20-26H2,1-4H3/t34-,36+/m1/s1
InChIKeyJAKIQKRMPIPOGJ-VHFKIGOXSA-N
XLogP9.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]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 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate
CID 160912532
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
CID 171785525
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate
CID 171785575
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
CID 159195269
bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 142368175
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate (CID 134583005) is tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate is CCCCOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is JAKIQKRMPIPOGJ-VHFKIGOXSA-N. The full InChI is InChI=1S/C38H49NO4/c1-5-6-25-41-33-17-19-35-31(27-33)14-18-34(29-10-8-7-9-11-29)36(35)30-12-15-32(16-13-30)42-26-22-28-20-23-39(24-21-28)37(40)43-38(2,3)4/h7-13,15-17,19,27-28,34,36H,5-6,14,18,20-26H2,1-4H3/t34-,36+/m1/s1.
What are the key properties of tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 583.81 g/mol, XLogP of 9.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134583005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).