1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone

C19H20N2O4 — CID 97470213

IUPAC1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H20N2O4/c1-23-16-6-8-21(15(16)9-13-3-2-7-20-11-13)19(22)14-4-5-17-18(10-14)25-12-24-17/h2-5,7,10-11,15-16H,6,8-9,12H2,1H3/t15-,16+/m0/s1
InChIKeyUIBVIWRCDYFPJM-JKSUJKDBSA-N
MW340.38 g/mol
LogP2.28
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 97470213) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID97470213
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H20N2O4/c1-23-16-6-8-21(15(16)9-13-3-2-7-20-11-13)19(22)14-4-5-17-18(10-14)25-12-24-17/h2-5,7,10-11,15-16H,6,8-9,12H2,1H3/t15-,16+/m0/s1
InChIKeyUIBVIWRCDYFPJM-JKSUJKDBSA-N
XLogP2.28
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97391881
[(2R,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124793722
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391894
(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 97470675
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97470175
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97470131
[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 124820367
[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 97470266
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97470521
N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110360634
(2,5-dimethylfuran-3-yl)-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124809911

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone (CID 97470213) is 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone is CO[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)[C@H]1Cc1cccnc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UIBVIWRCDYFPJM-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-23-16-6-8-21(15(16)9-13-3-2-7-20-11-13)19(22)14-4-5-17-18(10-14)25-12-24-17/h2-5,7,10-11,15-16H,6,8-9,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 340.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97470213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).