[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C23H34N2O6 — CID 55935853

IUPAC[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC1CN(C(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)CCO1
InChIInChI=1S/C23H34N2O6/c1-14-11-24(2-3-30-14)20(27)13-31-21(28)19-7-18(26)12-25(19)22(29)23-8-15-4-16(9-23)6-17(5-15)10-23/h14-19,26H,2-13H2,1H3/t14?,15?,16?,17?,18?,19-,23?/m0/s1
InChIKeyDWDNRRNERPNNFT-RKOJPFFGSA-N
MW434.53 g/mol
LogP0.96
Rot. Bonds4

About [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55935853) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55935853
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC1CN(C(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)CCO1
InChIInChI=1S/C23H34N2O6/c1-14-11-24(2-3-30-14)20(27)13-31-21(28)19-7-18(26)12-25(19)22(29)23-8-15-4-16(9-23)6-17(5-15)10-23/h14-19,26H,2-13H2,1H3/t14?,15?,16?,17?,18?,19-,23?/m0/s1
InChIKeyDWDNRRNERPNNFT-RKOJPFFGSA-N
XLogP0.96
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55935853) is [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is CC1CN(C(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)CCO1.
What is the InChIKey of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DWDNRRNERPNNFT-RKOJPFFGSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-14-11-24(2-3-30-14)20(27)13-31-21(28)19-7-18(26)12-25(19)22(29)23-8-15-4-16(9-23)6-17(5-15)10-23/h14-19,26H,2-13H2,1H3/t14?,15?,16?,17?,18?,19-,23?/m0/s1.
What are the key properties of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55935853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).