[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C26H33FN2O5 — CID 51582386

IUPAC[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H33FN2O5/c1-14-3-4-19(8-21(14)27)28-23(31)15(2)34-24(32)22-9-20(30)13-29(22)25(33)26-10-16-5-17(11-26)7-18(6-16)12-26/h3-4,8,15-18,20,22,30H,5-7,9-13H2,1-2H3,(H,28,31)/t15-,16?,17?,18?,20+,22+,26?/m1/s1
InChIKeyNWQIZGNWKHMNNR-SUGNUUNCSA-N
MW472.56 g/mol
LogP3.18
Rot. Bonds5

About [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 51582386) has the molecular formula C26H33FN2O5 and a molecular weight of 472.56 g/mol. Its IUPAC name is [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID51582386
Molecular FormulaC26H33FN2O5
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H33FN2O5/c1-14-3-4-19(8-21(14)27)28-23(31)15(2)34-24(32)22-9-20(30)13-29(22)25(33)26-10-16-5-17(11-26)7-18(6-16)12-26/h3-4,8,15-18,20,22,30H,5-7,9-13H2,1-2H3,(H,28,31)/t15-,16?,17?,18?,20+,22+,26?/m1/s1
InChIKeyNWQIZGNWKHMNNR-SUGNUUNCSA-N
XLogP3.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391849
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943713
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361133
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944514
[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943918
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943787
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 167807676
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 25487545
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738628
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943928
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944162

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 51582386) is [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is NWQIZGNWKHMNNR-SUGNUUNCSA-N. The full InChI is InChI=1S/C26H33FN2O5/c1-14-3-4-19(8-21(14)27)28-23(31)15(2)34-24(32)22-9-20(30)13-29(22)25(33)26-10-16-5-17(11-26)7-18(6-16)12-26/h3-4,8,15-18,20,22,30H,5-7,9-13H2,1-2H3,(H,28,31)/t15-,16?,17?,18?,20+,22+,26?/m1/s1.
What are the key properties of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 51582386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).