(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide

C18H20N2O4 — CID 94016978

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccco1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O4/c21-18(19-12-14-3-2-8-22-14)20-7-1-4-15(20)13-5-6-16-17(11-13)24-10-9-23-16/h2-3,5-6,8,11,15H,1,4,7,9-10,12H2,(H,19,21)/t15-/m0/s1
InChIKeyPPUPJOJRWLWWSE-HNNXBMFYSA-N
MW328.37 g/mol
LogP3.10
Rot. Bonds3

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 94016978) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID94016978
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccco1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O4/c21-18(19-12-14-3-2-8-22-14)20-7-1-4-15(20)13-5-6-16-17(11-13)24-10-9-23-16/h2-3,5-6,8,11,15H,1,4,7,9-10,12H2,(H,19,21)/t15-/m0/s1
InChIKeyPPUPJOJRWLWWSE-HNNXBMFYSA-N
XLogP3.10
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124341
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 55684138
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 56820558
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-propan-2-yloxypropyl)pyrrolidine-1-carboxamide
CID 86914027
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 18101804
(2S)-2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxamide
CID 95312949
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95639235
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide (CID 94016978) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccco1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is PPUPJOJRWLWWSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-18(19-12-14-3-2-8-22-14)20-7-1-4-15(20)13-5-6-16-17(11-13)24-10-9-23-16/h2-3,5-6,8,11,15H,1,4,7,9-10,12H2,(H,19,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 94016978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).