2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone

C16H22N2O3 — CID 97470846

IUPAC2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESC=CCO[C@H]1CCN(C(=O)COC)[C@H]1Cc1ccncc1
InChIInChI=1S/C16H22N2O3/c1-3-10-21-15-6-9-18(16(19)12-20-2)14(15)11-13-4-7-17-8-5-13/h3-5,7-8,14-15H,1,6,9-12H2,2H3/t14-,15-/m0/s1
InChIKeyHNAJGSOPZPXGKL-GJZGRUSLSA-N
MW290.36 g/mol
LogP1.44
Rot. Bonds7

About 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone

2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 97470846) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID97470846
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESC=CCO[C@H]1CCN(C(=O)COC)[C@H]1Cc1ccncc1
InChIInChI=1S/C16H22N2O3/c1-3-10-21-15-6-9-18(16(19)12-20-2)14(15)11-13-4-7-17-8-5-13/h3-5,7-8,14-15H,1,6,9-12H2,2H3/t14-,15-/m0/s1
InChIKeyHNAJGSOPZPXGKL-GJZGRUSLSA-N
XLogP1.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 124789186
1-[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-2-(1-hydroxycyclobutyl)ethanone
CID 131683289
1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470809
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133141846
(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 97470402
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391894
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124820889
1-[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 124820868
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
(2,5-dimethylfuran-3-yl)-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124809911
[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131683149

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (CID 97470846) is 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is C=CCO[C@H]1CCN(C(=O)COC)[C@H]1Cc1ccncc1.
What is the InChIKey of 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is HNAJGSOPZPXGKL-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-10-21-15-6-9-18(16(19)12-20-2)14(15)11-13-4-7-17-8-5-13/h3-5,7-8,14-15H,1,6,9-12H2,2H3/t14-,15-/m0/s1.
What are the key properties of 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97470846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).