(4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C23H28FNO4 — CID 55943856

IUPAC(4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28FNO4/c24-18-3-1-14(2-4-18)13-29-21(27)20-8-19(26)12-25(20)22(28)23-9-15-5-16(10-23)7-17(6-15)11-23/h1-4,15-17,19-20,26H,5-13H2/t15?,16?,17?,19?,20-,23?/m0/s1
InChIKeyAUTJKVLXRBRCNZ-VEDYAPDASA-N
MW401.48 g/mol
LogP3.05
Rot. Bonds4

About (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

(4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55943856) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55943856
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name(4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28FNO4/c24-18-3-1-14(2-4-18)13-29-21(27)20-8-19(26)12-25(20)22(28)23-9-15-5-16(10-23)7-17(6-15)11-23/h1-4,15-17,19-20,26H,5-13H2/t15?,16?,17?,19?,20-,23?/m0/s1
InChIKeyAUTJKVLXRBRCNZ-VEDYAPDASA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55943856) is (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1ccc(F)cc1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is AUTJKVLXRBRCNZ-VEDYAPDASA-N. The full InChI is InChI=1S/C23H28FNO4/c24-18-3-1-14(2-4-18)13-29-21(27)20-8-19(26)12-25(20)22(28)23-9-15-5-16(10-23)7-17(6-15)11-23/h1-4,15-17,19-20,26H,5-13H2/t15?,16?,17?,19?,20-,23?/m0/s1.
What are the key properties of (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55943856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).