[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C25H31FN2O4 — CID 25487545

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1F
InChIInChI=1S/C25H31FN2O4/c1-15(22(29)27-20-6-3-2-5-19(20)26)32-23(30)21-7-4-8-28(21)24(31)25-12-16-9-17(13-25)11-18(10-16)14-25/h2-3,5-6,15-18,21H,4,7-14H2,1H3,(H,27,29)/t15-,16?,17?,18?,21-,25?/m0/s1
InChIKeyWNPUAONVNCSGKS-DEWSOERTSA-N
MW442.53 g/mol
LogP3.90
Rot. Bonds5

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 25487545) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID25487545
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1F
InChIInChI=1S/C25H31FN2O4/c1-15(22(29)27-20-6-3-2-5-19(20)26)32-23(30)21-7-4-8-28(21)24(31)25-12-16-9-17(13-25)11-18(10-16)14-25/h2-3,5-6,15-18,21H,4,7-14H2,1H3,(H,27,29)/t15-,16?,17?,18?,21-,25?/m0/s1
InChIKeyWNPUAONVNCSGKS-DEWSOERTSA-N
XLogP3.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55421281
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 167807676
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24650025
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate
CID 51925164
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-propanoylpiperidine-3-carboxylate
CID 55818084
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391849
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7533281
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 51582386
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55401881
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697628

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 25487545) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is C[C@H](OC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is WNPUAONVNCSGKS-DEWSOERTSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-15(22(29)27-20-6-3-2-5-19(20)26)32-23(30)21-7-4-8-28(21)24(31)25-12-16-9-17(13-25)11-18(10-16)14-25/h2-3,5-6,15-18,21H,4,7-14H2,1H3,(H,27,29)/t15-,16?,17?,18?,21-,25?/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25487545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).