(2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate

C17H25FO2 — CID 58734531

IUPAC(2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C(C)CC)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C17H25FO2/c1-4-11(3)17(20-15(19)5-2)13-6-12-7-14(17)10-16(18,8-12)9-13/h5,11-14H,2,4,6-10H2,1,3H3
InChIKeyRDCYDLWEJYSGBZ-UHFFFAOYSA-N
MW280.38 g/mol
LogP4.05
Rot. Bonds4

About (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate

(2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate (PubChem CID 58734531) has the molecular formula C17H25FO2 and a molecular weight of 280.38 g/mol. Its IUPAC name is (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate
PubChem CID58734531
Molecular FormulaC17H25FO2
Molecular Weight280.38 g/mol
Exact Mass280.18
IUPAC Name(2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C(C)CC)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C17H25FO2/c1-4-11(3)17(20-15(19)5-2)13-6-12-7-14(17)10-16(18,8-12)9-13/h5,11-14H,2,4,6-10H2,1,3H3
InChIKeyRDCYDLWEJYSGBZ-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate?
The IUPAC name of (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate (CID 58734531) is (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate?
The canonical SMILES for (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(C(C)CC)C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate?
The InChIKey is RDCYDLWEJYSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO2/c1-4-11(3)17(20-15(19)5-2)13-6-12-7-14(17)10-16(18,8-12)9-13/h5,11-14H,2,4,6-10H2,1,3H3.
What are the key properties of (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate?
(2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate has a molecular weight of 280.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-5-fluoro-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 58734531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).