[(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone

C20H22N2O3 — CID 99854488

IUPAC[(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccnc(O[C@H]3CCOC3)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14-12-22(19(14)15-5-3-2-4-6-15)20(23)16-7-9-21-18(11-16)25-17-8-10-24-13-17/h2-7,9,11,14,17,19H,8,10,12-13H2,1H3/t14-,17+,19+/m1/s1
InChIKeyNDUQWVWEFNKSAO-LJHODMEESA-N
MW338.41 g/mol
LogP3.08
Rot. Bonds4

About [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone

[(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone (PubChem CID 99854488) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone
PubChem CID99854488
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccnc(O[C@H]3CCOC3)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14-12-22(19(14)15-5-3-2-4-6-15)20(23)16-7-9-21-18(11-16)25-17-8-10-24-13-17/h2-7,9,11,14,17,19H,8,10,12-13H2,1H3/t14-,17+,19+/m1/s1
InChIKeyNDUQWVWEFNKSAO-LJHODMEESA-N
XLogP3.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone?
The IUPAC name of [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone (CID 99854488) is [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone.
What is the SMILES notation for [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone?
The canonical SMILES for [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone is C[C@@H]1CN(C(=O)c2ccnc(O[C@H]3CCOC3)c2)[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone?
The InChIKey is NDUQWVWEFNKSAO-LJHODMEESA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-12-22(19(14)15-5-3-2-4-6-15)20(23)16-7-9-21-18(11-16)25-17-8-10-24-13-17/h2-7,9,11,14,17,19H,8,10,12-13H2,1H3/t14-,17+,19+/m1/s1.
What are the key properties of [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone?
[(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone has a molecular weight of 338.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-methyl-2-phenylazetidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone is sourced from PubChem (CID 99854488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).