3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine

C18H26N2O2 — CID 97470609

IUPAC3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
SMILESC=CCO[C@H]1CCN(C2CCOCC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C18H26N2O2/c1-2-10-22-18-5-9-20(16-6-11-21-12-7-16)17(18)13-15-4-3-8-19-14-15/h2-4,8,14,16-18H,1,5-7,9-13H2/t17-,18-/m0/s1
InChIKeyIRRJIHWZZOKQEX-ROUUACIJSA-N
MW302.42 g/mol
LogP2.45
Rot. Bonds6

About 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine

3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine (PubChem CID 97470609) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
PubChem CID97470609
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
SMILESC=CCO[C@H]1CCN(C2CCOCC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C18H26N2O2/c1-2-10-22-18-5-9-20(16-6-11-21-12-7-16)17(18)13-15-4-3-8-19-14-15/h2-4,8,14,16-18H,1,5-7,9-13H2/t17-,18-/m0/s1
InChIKeyIRRJIHWZZOKQEX-ROUUACIJSA-N
XLogP2.45
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.45
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

3-[[(2S,3S)-3-(cyclopropylmethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]pyridine
CID 131640472
(2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 97470922
3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 97470219
3-[[(2R,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 124815463
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391894
(2,5-dimethylfuran-3-yl)-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124809911
(4aR,7R,7aR)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788724
3-(oxan-4-ylmethyl)pyridine;hydrochloride
CID 175648027
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine
CID 97470591
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124820889
3-[[(2R,3R)-3-(cyclopropylmethoxy)-1-cyclopropylsulfonylpyrrolidin-2-yl]methyl]pyridine
CID 124779864
4-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]morpholine
CID 124803692

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine?
The IUPAC name of 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine (CID 97470609) is 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine.
What is the SMILES notation for 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine?
The canonical SMILES for 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine is C=CCO[C@H]1CCN(C2CCOCC2)[C@H]1Cc1cccnc1.
What is the InChIKey of 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine?
The InChIKey is IRRJIHWZZOKQEX-ROUUACIJSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-10-22-18-5-9-20(16-6-11-21-12-7-16)17(18)13-15-4-3-8-19-14-15/h2-4,8,14,16-18H,1,5-7,9-13H2/t17-,18-/m0/s1.
What are the key properties of 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine?
3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine has a molecular weight of 302.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine is sourced from PubChem (CID 97470609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).