[2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C24H28FNO4 — CID 8676738

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(F)c1
InChIInChI=1S/C24H28FNO4/c25-19-4-1-3-18(10-19)21(27)14-30-22(28)20-5-2-6-26(20)23(29)24-11-15-7-16(12-24)9-17(8-15)13-24/h1,3-4,10,15-17,20H,2,5-9,11-14H2/t15?,16?,17?,20-,24?/m1/s1
InChIKeyCJAPQQZXMXFSDX-XOQVKLMPSA-N
MW413.49 g/mol
LogP3.76
Rot. Bonds5

About [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 8676738) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID8676738
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(F)c1
InChIInChI=1S/C24H28FNO4/c25-19-4-1-3-18(10-19)21(27)14-30-22(28)20-5-2-6-26(20)23(29)24-11-15-7-16(12-24)9-17(8-15)13-24/h1,3-4,10,15-17,20H,2,5-9,11-14H2/t15?,16?,17?,20-,24?/m1/s1
InChIKeyCJAPQQZXMXFSDX-XOQVKLMPSA-N
XLogP3.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 8676738) is [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is CJAPQQZXMXFSDX-XOQVKLMPSA-N. The full InChI is InChI=1S/C24H28FNO4/c25-19-4-1-3-18(10-19)21(27)14-30-22(28)20-5-2-6-26(20)23(29)24-11-15-7-16(12-24)9-17(8-15)13-24/h1,3-4,10,15-17,20H,2,5-9,11-14H2/t15?,16?,17?,20-,24?/m1/s1.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 8676738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).