[1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate

C20H30FNO3 — CID 118531085

IUPAC[1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate
SMILESCC(F)C(=O)N1CCC(COC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H30FNO3/c1-13(21)18(23)22-4-2-14(3-5-22)12-25-19(24)20-9-15-6-16(10-20)8-17(7-15)11-20/h13-17H,2-12H2,1H3
InChIKeyDNNWWRWUTWDDBB-UHFFFAOYSA-N
MW351.46 g/mol
LogP3.34
Rot. Bonds4

About [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate

[1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate (PubChem CID 118531085) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate
PubChem CID118531085
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Name[1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate
SMILESCC(F)C(=O)N1CCC(COC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H30FNO3/c1-13(21)18(23)22-4-2-14(3-5-22)12-25-19(24)20-9-15-6-16(10-20)8-17(7-15)11-20/h13-17H,2-12H2,1H3
InChIKeyDNNWWRWUTWDDBB-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(1-adamantylcarbonyl)piperidine-4-carboxylate
CID 585328
Ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 5083374
1-Methyl-4-piperidinyl 1-adamantanecarboxylate
CID 12391965
(1-Methylpiperidin-4-yl) adamantane-1-carboxylate;hydrochloride
CID 12391966
Adamantane-1-carboxylic acid 1,4-dimethyl-piperidin-4-yl ester
CID 44284833
Ethyl 4-cyclohexyl-1-(2-cyclohexylacetyl)piperidine-4-carboxylate
CID 172433353
Ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate
CID 4060018
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate
CID 4464483
1-Adamantylmethyl 1-(2-fluoropropanoyl)piperidine-4-carboxylate
CID 118531082
Methyl 4-(4,4-difluoropiperidine-1-carbonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 156372780
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methyl adamantane-1-carboxylate
CID 60328983
2-(1-adamantyl)-N-ethyl-N-(tetrahydro-2H-pyran-4-yl)acetamide
CID 46987344

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate (CID 118531085) is [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate is CC(F)C(=O)N1CCC(COC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate?
The InChIKey is DNNWWRWUTWDDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-13(21)18(23)22-4-2-14(3-5-22)12-25-19(24)20-9-15-6-16(10-20)8-17(7-15)11-20/h13-17H,2-12H2,1H3.
What are the key properties of [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate?
[1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate has a molecular weight of 351.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 118531085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).