[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

C23H29FN2O4 — CID 29351125

IUPAC[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N[C@@H](C)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C23H29FN2O4/c1-14(18-3-5-19(24)6-4-18)25-20(28)12-30-21(29)22-8-16-7-17(9-22)11-23(10-16,13-22)26-15(2)27/h3-6,14,16-17H,7-13H2,1-2H3,(H,25,28)(H,26,27)/t14-,16-,17+,22?,23?/m0/s1
InChIKeyWLEAFJWIUTUUNB-BXUWQIASSA-N
MW416.49 g/mol
LogP3.02
Rot. Bonds6

About [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 29351125) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID29351125
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N[C@@H](C)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C23H29FN2O4/c1-14(18-3-5-19(24)6-4-18)25-20(28)12-30-21(29)22-8-16-7-17(9-22)11-23(10-16,13-22)26-15(2)27/h3-6,14,16-17H,7-13H2,1-2H3,(H,25,28)(H,26,27)/t14-,16-,17+,22?,23?/m0/s1
InChIKeyWLEAFJWIUTUUNB-BXUWQIASSA-N
XLogP3.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide
CID 25361275
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449
dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 98365558
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98365525
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 29351125) is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N[C@@H](C)c1ccc(F)cc1)(C3)C2.
What is the InChIKey of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is WLEAFJWIUTUUNB-BXUWQIASSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-14(18-3-5-19(24)6-4-18)25-20(28)12-30-21(29)22-8-16-7-17(9-22)11-23(10-16,13-22)26-15(2)27/h3-6,14,16-17H,7-13H2,1-2H3,(H,25,28)(H,26,27)/t14-,16-,17+,22?,23?/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 416.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 29351125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).