[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate

C18H29NO3 — CID 126502506

IUPAC[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)CCN)(C3)C2
InChIInChI=1S/C18H29NO3/c1-12(2)16(20)22-18-9-14-6-15(10-18)8-17(7-14,11-18)21-13(3)4-5-19/h13-15H,1,4-11,19H2,2-3H3
InChIKeyOYPWBMXAWXTNOO-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.95
Rot. Bonds6

About [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate

[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 126502506) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
PubChem CID126502506
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)CCN)(C3)C2
InChIInChI=1S/C18H29NO3/c1-12(2)16(20)22-18-9-14-6-15(10-18)8-17(7-14,11-18)21-13(3)4-5-19/h13-15H,1,4-11,19H2,2-3H3
InChIKeyOYPWBMXAWXTNOO-UHFFFAOYSA-N
XLogP2.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634782
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58445798

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate (CID 126502506) is [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)CCN)(C3)C2.
What is the InChIKey of [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is OYPWBMXAWXTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-12(2)16(20)22-18-9-14-6-15(10-18)8-17(7-14,11-18)21-13(3)4-5-19/h13-15H,1,4-11,19H2,2-3H3.
What are the key properties of [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate?
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 307.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126502506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).