[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C21H26FNO4 — CID 8947357

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO4/c1-13(18(24)23-11-14-2-4-17(22)5-3-14)27-19(25)20-7-15-6-16(8-20)10-21(26,9-15)12-20/h2-5,13,15-16,26H,6-12H2,1H3,(H,23,24)/t13-,15-,16+,20?,21?/m0/s1
InChIKeyWGIIVYWLXNLYBA-ZSMCFHLISA-N
MW375.44 g/mol
LogP2.70
Rot. Bonds5

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 8947357) has the molecular formula C21H26FNO4 and a molecular weight of 375.44 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID8947357
Molecular FormulaC21H26FNO4
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO4/c1-13(18(24)23-11-14-2-4-17(22)5-3-14)27-19(25)20-7-15-6-16(8-20)10-21(26,9-15)12-20/h2-5,13,15-16,26H,6-12H2,1H3,(H,23,24)/t13-,15-,16+,20?,21?/m0/s1
InChIKeyWGIIVYWLXNLYBA-ZSMCFHLISA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 8947357) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is WGIIVYWLXNLYBA-ZSMCFHLISA-N. The full InChI is InChI=1S/C21H26FNO4/c1-13(18(24)23-11-14-2-4-17(22)5-3-14)27-19(25)20-7-15-6-16(8-20)10-21(26,9-15)12-20/h2-5,13,15-16,26H,6-12H2,1H3,(H,23,24)/t13-,15-,16+,20?,21?/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 8947357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).