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

C25H31ClN2O4 — CID 55421281

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H31ClN2O4/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)
InChIKeyIFFVUWKGKOYIBU-UHFFFAOYSA-N
MW458.99 g/mol
LogP4.42
Rot. Bonds5

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

[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55421281) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55421281
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H31ClN2O4/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)
InChIKeyIFFVUWKGKOYIBU-UHFFFAOYSA-N
XLogP4.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 25487545
[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
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391849
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361095
1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 154984803
1-adamantyl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51856008
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7533281
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate
CID 51925164

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55421281) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is CC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is IFFVUWKGKOYIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4/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).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 458.99 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55421281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).