[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C26H32N2O7 — CID 55943769

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H32N2O7/c29-19-7-20(28(12-19)25(32)26-8-16-3-17(9-26)5-18(4-16)10-26)24(31)33-13-23(30)27-11-15-1-2-21-22(6-15)35-14-34-21/h1-2,6,16-20,29H,3-5,7-14H2,(H,27,30)/t16?,17?,18?,19?,20-,26?/m0/s1
InChIKeyYQFLPBWZHOUFBY-SVVFSHSCSA-N
MW484.55 g/mol
LogP1.75
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55943769) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55943769
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H32N2O7/c29-19-7-20(28(12-19)25(32)26-8-16-3-17(9-26)5-18(4-16)10-26)24(31)33-13-23(30)27-11-15-1-2-21-22(6-15)35-14-34-21/h1-2,6,16-20,29H,3-5,7-14H2,(H,27,30)/t16?,17?,18?,19?,20-,26?/m0/s1
InChIKeyYQFLPBWZHOUFBY-SVVFSHSCSA-N
XLogP1.75
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518171
methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 56804659
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823271
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399621
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55935853
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588308
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 5017426

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55943769) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YQFLPBWZHOUFBY-SVVFSHSCSA-N. The full InChI is InChI=1S/C26H32N2O7/c29-19-7-20(28(12-19)25(32)26-8-16-3-17(9-26)5-18(4-16)10-26)24(31)33-13-23(30)27-11-15-1-2-21-22(6-15)35-14-34-21/h1-2,6,16-20,29H,3-5,7-14H2,(H,27,30)/t16?,17?,18?,19?,20-,26?/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55943769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).