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

C20H24FNO4 — CID 7458774

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NCc1ccc(F)cc1
InChIInChI=1S/C20H24FNO4/c21-16-3-1-13(2-4-16)10-22-17(23)11-26-18(24)19-6-14-5-15(7-19)9-20(25,8-14)12-19/h1-4,14-15,25H,5-12H2,(H,22,23)/t14-,15+,19?,20?
InChIKeyNNRPBIGCJBUVBV-JNKARSBBSA-N
MW361.41 g/mol
LogP2.32
Rot. Bonds5

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7458774) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7458774
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NCc1ccc(F)cc1
InChIInChI=1S/C20H24FNO4/c21-16-3-1-13(2-4-16)10-22-17(23)11-26-18(24)19-6-14-5-15(7-19)9-20(25,8-14)12-19/h1-4,14-15,25H,5-12H2,(H,22,23)/t14-,15+,19?,20?
InChIKeyNNRPBIGCJBUVBV-JNKARSBBSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7458774) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is NNRPBIGCJBUVBV-JNKARSBBSA-N. The full InChI is InChI=1S/C20H24FNO4/c21-16-3-1-13(2-4-16)10-22-17(23)11-26-18(24)19-6-14-5-15(7-19)9-20(25,8-14)12-19/h1-4,14-15,25H,5-12H2,(H,22,23)/t14-,15+,19?,20?.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 361.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7458774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).