[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone

C18H24N2O4 — CID 120784182

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCCC2c2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C18H24N2O4/c19-11-13-4-6-16(24-13)18(21)20-7-1-2-14(20)12-3-5-15-17(10-12)23-9-8-22-15/h3,5,10,13-14,16H,1-2,4,6-9,11,19H2/t13-,14?,16+/m1/s1
InChIKeyBEMGAEKAOHHGLI-XIFZVWCKSA-N
MW332.40 g/mol
LogP1.63
Rot. Bonds3

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone (PubChem CID 120784182) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
PubChem CID120784182
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCCC2c2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C18H24N2O4/c19-11-13-4-6-16(24-13)18(21)20-7-1-2-14(20)12-3-5-15-17(10-12)23-9-8-22-15/h3,5,10,13-14,16H,1-2,4,6-9,11,19H2/t13-,14?,16+/m1/s1
InChIKeyBEMGAEKAOHHGLI-XIFZVWCKSA-N
XLogP1.63
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 120785176
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120785269
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 94112101
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 120787268
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 51320895
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one
CID 97079192

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone (CID 120784182) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone is NC[C@H]1CC[C@@H](C(=O)N2CCCC2c2ccc3c(c2)OCCO3)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BEMGAEKAOHHGLI-XIFZVWCKSA-N. The full InChI is InChI=1S/C18H24N2O4/c19-11-13-4-6-16(24-13)18(21)20-7-1-2-14(20)12-3-5-15-17(10-12)23-9-8-22-15/h3,5,10,13-14,16H,1-2,4,6-9,11,19H2/t13-,14?,16+/m1/s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone has a molecular weight of 332.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 120784182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).