[2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C25H31NO4 — CID 7315992

IUPAC[2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H31NO4/c1-16-4-6-20(7-5-16)22(27)15-30-23(28)21-3-2-8-26(21)24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h4-7,17-19,21H,2-3,8-15H2,1H3/t17?,18?,19?,21-,25?/m1/s1
InChIKeySXEYOWJPFWYKOG-YVXFQLMNSA-N
MW409.53 g/mol
LogP3.93
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 7315992) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID7315992
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H31NO4/c1-16-4-6-20(7-5-16)22(27)15-30-23(28)21-3-2-8-26(21)24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h4-7,17-19,21H,2-3,8-15H2,1H3/t17?,18?,19?,21-,25?/m1/s1
InChIKeySXEYOWJPFWYKOG-YVXFQLMNSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 7315992) is [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is Cc1ccc(C(=O)COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is SXEYOWJPFWYKOG-YVXFQLMNSA-N. The full InChI is InChI=1S/C25H31NO4/c1-16-4-6-20(7-5-16)22(27)15-30-23(28)21-3-2-8-26(21)24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h4-7,17-19,21H,2-3,8-15H2,1H3/t17?,18?,19?,21-,25?/m1/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 7315992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).