[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

C23H29FN2O4 — CID 27361133

IUPAC[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccc(C)c(F)c1)(C3)C2
InChIInChI=1S/C23H29FN2O4/c1-13-4-5-18(7-19(13)24)25-20(28)14(2)30-21(29)22-8-16-6-17(9-22)11-23(10-16,12-22)26-15(3)27/h4-5,7,14,16-17H,6,8-12H2,1-3H3,(H,25,28)(H,26,27)/t14-,16-,17+,22?,23?/m1/s1
InChIKeyMQBHEISVGGKSKY-PSUPBEEBSA-N
MW416.49 g/mol
LogP3.48
Rot. Bonds5

About [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 27361133) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID27361133
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccc(C)c(F)c1)(C3)C2
InChIInChI=1S/C23H29FN2O4/c1-13-4-5-18(7-19(13)24)25-20(28)14(2)30-21(29)22-8-16-6-17(9-22)11-23(10-16,12-22)26-15(3)27/h4-5,7,14,16-17H,6,8-12H2,1-3H3,(H,25,28)(H,26,27)/t14-,16-,17+,22?,23?/m1/s1
InChIKeyMQBHEISVGGKSKY-PSUPBEEBSA-N
XLogP3.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337612
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361095
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 51582386
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 26057888
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3451101
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 27361133) is [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccc(C)c(F)c1)(C3)C2.
What is the InChIKey of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is MQBHEISVGGKSKY-PSUPBEEBSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-13-4-5-18(7-19(13)24)25-20(28)14(2)30-21(29)22-8-16-6-17(9-22)11-23(10-16,12-22)26-15(3)27/h4-5,7,14,16-17H,6,8-12H2,1-3H3,(H,25,28)(H,26,27)/t14-,16-,17+,22?,23?/m1/s1.
What are the key properties of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 416.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 27361133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).