[1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate

C20H37NO3 — CID 173036516

IUPAC[1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate
SMILESCCCCOC1(C2CCCCC2)CCN(CC(C)(C)OC=O)CC1
InChIInChI=1S/C20H37NO3/c1-4-5-15-23-20(18-9-7-6-8-10-18)11-13-21(14-12-20)16-19(2,3)24-17-22/h17-18H,4-16H2,1-3H3
InChIKeyFARDMEKUAAHSPO-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.17
Rot. Bonds9

About [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate

[1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate (PubChem CID 173036516) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate.

Molecular Properties

Compound Name[1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate
PubChem CID173036516
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name[1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate
SMILESCCCCOC1(C2CCCCC2)CCN(CC(C)(C)OC=O)CC1
InChIInChI=1S/C20H37NO3/c1-4-5-15-23-20(18-9-7-6-8-10-18)11-13-21(14-12-20)16-19(2,3)24-17-22/h17-18H,4-16H2,1-3H3
InChIKeyFARDMEKUAAHSPO-UHFFFAOYSA-N
XLogP4.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-butyl-4-cyclohexylpiperidin-4-yl) acetate
CID 3048576
[1-[4-(1-aminoethyl)-4-hydroxypiperidin-1-yl]-2-methylpropan-2-yl] formate
CID 171475172
[1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate
CID 175565606
tert-butyl 4-cyclohexyl-4-methoxypiperidine-1-carboxylate
CID 22492894
(1-cycloheptylcycloheptyl) formate
CID 18360055
1,1-dibutoxycyclooctane
CID 18791994
1-butyl-1-cycloheptylcycloheptane
CID 140610618
4-(1-butylcyclohexyl)cyclohexane-1-carbaldehyde
CID 174896798
tert-butyl formate;hexylcyclopropane
CID 174391270
butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate
CID 126513567
4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 142676934
2-(1-cyclohexyl-4-ethylcyclohexyl)-2-(4-heptylcyclohexyl)acetaldehyde
CID 88668313

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate?
The IUPAC name of [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate (CID 173036516) is [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate.
What is the SMILES notation for [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate?
The canonical SMILES for [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate is CCCCOC1(C2CCCCC2)CCN(CC(C)(C)OC=O)CC1.
What is the InChIKey of [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate?
The InChIKey is FARDMEKUAAHSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-4-5-15-23-20(18-9-7-6-8-10-18)11-13-21(14-12-20)16-19(2,3)24-17-22/h17-18H,4-16H2,1-3H3.
What are the key properties of [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate?
[1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate has a molecular weight of 339.52 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxy-4-cyclohexylpiperidin-1-yl)-2-methylpropan-2-yl] formate is sourced from PubChem (CID 173036516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).