tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate

C20H31NO3 — CID 70323026

IUPACtert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate
SMILESCC1C=CC=C(OCCC2CCN(C(=O)OC(C)(C)C)CC2)C=C1
InChIInChI=1S/C20H31NO3/c1-16-6-5-7-18(9-8-16)23-15-12-17-10-13-21(14-11-17)19(22)24-20(2,3)4/h5-9,16-17H,10-15H2,1-4H3
InChIKeyXXOWOAKHNNNGPX-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate (PubChem CID 70323026) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate
PubChem CID70323026
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate
SMILESCC1C=CC=C(OCCC2CCN(C(=O)OC(C)(C)C)CC2)C=C1
InChIInChI=1S/C20H31NO3/c1-16-6-5-7-18(9-8-16)23-15-12-17-10-13-21(14-11-17)19(22)24-20(2,3)4/h5-9,16-17H,10-15H2,1-4H3
InChIKeyXXOWOAKHNNNGPX-UHFFFAOYSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate (CID 70323026) is tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate is CC1C=CC=C(OCCC2CCN(C(=O)OC(C)(C)C)CC2)C=C1.
What is the InChIKey of tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate?
The InChIKey is XXOWOAKHNNNGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-16-6-5-7-18(9-8-16)23-15-12-17-10-13-21(14-11-17)19(22)24-20(2,3)4/h5-9,16-17H,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70323026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).