[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C26H34N2O5 — CID 55323353

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H34N2O5/c1-32-21-6-4-17(5-7-21)15-27-23(29)16-33-24(30)22-3-2-8-28(22)25(31)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-7,18-20,22H,2-3,8-16H2,1H3,(H,27,29)
InChIKeyPVVONTLMOIFQDL-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.06
Rot. Bonds7

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55323353) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55323353
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H34N2O5/c1-32-21-6-4-17(5-7-21)15-27-23(29)16-33-24(30)22-3-2-8-28(22)25(31)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-7,18-20,22H,2-3,8-16H2,1H3,(H,27,29)
InChIKeyPVVONTLMOIFQDL-UHFFFAOYSA-N
XLogP3.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55401881
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794326
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55481645
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
1-adamantyl-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51856452
1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 55328544
1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 55962552
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794321
1-O-tert-butyl 2-O-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908637
2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24649931
(2R)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922749
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55323353) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is COc1ccc(CNC(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PVVONTLMOIFQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-32-21-6-4-17(5-7-21)15-27-23(29)16-33-24(30)22-3-2-8-28(22)25(31)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-7,18-20,22H,2-3,8-16H2,1H3,(H,27,29).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55323353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).