[1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C26H33NO6 — CID 55943713

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOc1ccc(C(=O)C(C)OC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H33NO6/c1-15(23(29)19-3-5-21(32-2)6-4-19)33-24(30)22-10-20(28)14-27(22)25(31)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-6,15-18,20,22,28H,7-14H2,1-2H3/t15?,16?,17?,18?,20?,22-,26?/m0/s1
InChIKeyCEWYZZNSIRRXJC-JRMXOLQPSA-N
MW455.55 g/mol
LogP2.99
Rot. Bonds6

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55943713) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55943713
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOc1ccc(C(=O)C(C)OC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H33NO6/c1-15(23(29)19-3-5-21(32-2)6-4-19)33-24(30)22-10-20(28)14-27(22)25(31)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-6,15-18,20,22,28H,7-14H2,1-2H3/t15?,16?,17?,18?,20?,22-,26?/m0/s1
InChIKeyCEWYZZNSIRRXJC-JRMXOLQPSA-N
XLogP2.99
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55943713) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is COc1ccc(C(=O)C(C)OC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CEWYZZNSIRRXJC-JRMXOLQPSA-N. The full InChI is InChI=1S/C26H33NO6/c1-15(23(29)19-3-5-21(32-2)6-4-19)33-24(30)22-10-20(28)14-27(22)25(31)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-6,15-18,20,22,28H,7-14H2,1-2H3/t15?,16?,17?,18?,20?,22-,26?/m0/s1.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55943713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).