2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate

C22H37NO4 — CID 155471145

IUPAC2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OC(O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H37NO4/c1-4-21(2,3)27-20(25)23-7-5-18(6-8-23)26-19(24)22-12-15-9-16(13-22)11-17(10-15)14-22/h15-19,24H,4-14H2,1-3H3
InChIKeyJSILRVPEGBWZMZ-UHFFFAOYSA-N
MW379.54 g/mol
LogP4.33
Rot. Bonds5

About 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate

2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate (PubChem CID 155471145) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate
PubChem CID155471145
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OC(O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H37NO4/c1-4-21(2,3)27-20(25)23-7-5-18(6-8-23)26-19(24)22-12-15-9-16(13-22)11-17(10-15)14-22/h15-19,24H,4-14H2,1-3H3
InChIKeyJSILRVPEGBWZMZ-UHFFFAOYSA-N
XLogP4.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylbutan-2-yl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate
CID 89451370
2-methylbutan-2-yl 4-(2-oxoethyl)piperidine-1-carboxylate
CID 169083447
2-methylbutan-2-yl 4-(2,2-difluorobutanoyloxy)piperidine-1-carboxylate
CID 70958185
2-methylbutan-2-yl 4-(2-ethylpentanoyloxy)piperidine-1-carboxylate
CID 121355117
CID 155769975
CID 155769975
2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate
CID 123893512
2-methylbutan-2-yl 4-(2,2,4,4,4-pentafluorobutanoyloxy)piperidine-1-carboxylate
CID 58070697
2-methylbutan-2-yl 4-(2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 135170247
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxypiperidine-1-carboxylate
CID 146599014
tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate
CID 172561905
(1-amino-2-methylpropan-2-yl) 3-methoxypyrrolidine-1-carboxylate
CID 70427418
1-adamantyl-(4-propan-2-yloxypiperidin-1-yl)methanone
CID 110725415

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate (CID 155471145) is 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCC(OC(O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate?
The InChIKey is JSILRVPEGBWZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-4-21(2,3)27-20(25)23-7-5-18(6-8-23)26-19(24)22-12-15-9-16(13-22)11-17(10-15)14-22/h15-19,24H,4-14H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate?
2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 155471145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).