1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one

C18H27NO2 — CID 166100999

IUPAC1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C18H27NO2/c1-2-17(20)19-4-3-16(11-19)21-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h2,13-16H,1,3-12H2
InChIKeyDAKTXQGBKAJVKO-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.01
Rot. Bonds4

About 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100999) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100999
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C18H27NO2/c1-2-17(20)19-4-3-16(11-19)21-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h2,13-16H,1,3-12H2
InChIKeyDAKTXQGBKAJVKO-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one (CID 166100999) is 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(OCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DAKTXQGBKAJVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-17(20)19-4-3-16(11-19)21-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h2,13-16H,1,3-12H2.
What are the key properties of 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).