[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C27H34N2O6 — CID 25345351

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H34N2O6/c1-16(27-11-17-6-18(12-27)8-19(7-17)13-27)28-24(30)15-35-26(32)20-9-25(31)29(14-20)21-2-3-22-23(10-21)34-5-4-33-22/h2-3,10,16-20H,4-9,11-15H2,1H3,(H,28,30)/t16-,17?,18?,19?,20-,27?/m1/s1
InChIKeyJPFIWMCXGUVIDM-GOVQEXOGSA-N
MW482.58 g/mol
LogP3.08
Rot. Bonds6

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 25345351) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID25345351
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H34N2O6/c1-16(27-11-17-6-18(12-27)8-19(7-17)13-27)28-24(30)15-35-26(32)20-9-25(31)29(14-20)21-2-3-22-23(10-21)34-5-4-33-22/h2-3,10,16-20H,4-9,11-15H2,1H3,(H,28,30)/t16-,17?,18?,19?,20-,27?/m1/s1
InChIKeyJPFIWMCXGUVIDM-GOVQEXOGSA-N
XLogP3.08
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 2112928
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 92830207
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976587
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 30826799
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 41123905
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8940900
(3R)-N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7858709

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 25345351) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JPFIWMCXGUVIDM-GOVQEXOGSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-16(27-11-17-6-18(12-27)8-19(7-17)13-27)28-24(30)15-35-26(32)20-9-25(31)29(14-20)21-2-3-22-23(10-21)34-5-4-33-22/h2-3,10,16-20H,4-9,11-15H2,1H3,(H,28,30)/t16-,17?,18?,19?,20-,27?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 25345351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).