[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C26H34N2O5 — CID 167807676

IUPAC[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOc1cccc(NC(=O)C(C)OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H34N2O5/c1-16(23(29)27-20-5-3-6-21(12-20)32-2)33-24(30)22-7-4-8-28(22)25(31)26-13-17-9-18(14-26)11-19(10-17)15-26/h3,5-6,12,16-19,22H,4,7-11,13-15H2,1-2H3,(H,27,29)
InChIKeyPRIZZODHUGQTAA-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.77
Rot. Bonds6

About [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 167807676) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID167807676
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOc1cccc(NC(=O)C(C)OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H34N2O5/c1-16(23(29)27-20-5-3-6-21(12-20)32-2)33-24(30)22-7-4-8-28(22)25(31)26-13-17-9-18(14-26)11-19(10-17)15-26/h3,5-6,12,16-19,22H,4,7-11,13-15H2,1-2H3,(H,27,29)
InChIKeyPRIZZODHUGQTAA-UHFFFAOYSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55421281
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
(2R)-2-N-(1-adamantyl)-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 7406171
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24650025
(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55828983
methyl (2R)-1-[(3-methoxyphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536153
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 51582386
(2R)-1-N,2-N-bis(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468886
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391849

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 167807676) is [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is COc1cccc(NC(=O)C(C)OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PRIZZODHUGQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-16(23(29)27-20-5-3-6-21(12-20)32-2)33-24(30)22-7-4-8-28(22)25(31)26-13-17-9-18(14-26)11-19(10-17)15-26/h3,5-6,12,16-19,22H,4,7-11,13-15H2,1-2H3,(H,27,29).
What are the key properties of [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 167807676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).