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

C23H27BrFNO4 — CID 51480778

IUPAC(2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1Br)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27BrFNO4/c24-19-6-17(25)2-1-16(19)12-30-21(28)20-7-18(27)11-26(20)22(29)23-8-13-3-14(9-23)5-15(4-13)10-23/h1-2,6,13-15,18,20,27H,3-5,7-12H2/t13?,14?,15?,18-,20+,23?/m1/s1
InChIKeyQWEUMKZDTXZEEO-MTSOVGGBSA-N
MW480.37 g/mol
LogP3.81
Rot. Bonds4

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

(2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 51480778) has the molecular formula C23H27BrFNO4 and a molecular weight of 480.37 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID51480778
Molecular FormulaC23H27BrFNO4
Molecular Weight480.37 g/mol
Exact Mass479.11
IUPAC Name(2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1Br)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27BrFNO4/c24-19-6-17(25)2-1-16(19)12-30-21(28)20-7-18(27)11-26(20)22(29)23-8-13-3-14(9-23)5-15(4-13)10-23/h1-2,6,13-15,18,20,27H,3-5,7-12H2/t13?,14?,15?,18-,20+,23?/m1/s1
InChIKeyQWEUMKZDTXZEEO-MTSOVGGBSA-N
XLogP3.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 51480778) is (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1ccc(F)cc1Br)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is QWEUMKZDTXZEEO-MTSOVGGBSA-N. The full InChI is InChI=1S/C23H27BrFNO4/c24-19-6-17(25)2-1-16(19)12-30-21(28)20-7-18(27)11-26(20)22(29)23-8-13-3-14(9-23)5-15(4-13)10-23/h1-2,6,13-15,18,20,27H,3-5,7-12H2/t13?,14?,15?,18-,20+,23?/m1/s1.
What are the key properties of (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 480.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 51480778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).