(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one

C15H25N3O3 — CID 122473333

IUPAC(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1CC2CCC1CN2C
InChIInChI=1S/C15H25N3O3/c1-8(13-12(9(2)19)14(20)16-13)15(21)18-7-10-4-5-11(18)6-17(10)3/h8-13,19H,4-7H2,1-3H3,(H,16,20)/t8-,9-,10?,11?,12-,13-/m1/s1
InChIKeyVWTZMESYWXYGSN-MLYVJLIOSA-N
MW295.38 g/mol
LogP-0.58
Rot. Bonds3

About (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one

(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one (PubChem CID 122473333) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one
PubChem CID122473333
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1CC2CCC1CN2C
InChIInChI=1S/C15H25N3O3/c1-8(13-12(9(2)19)14(20)16-13)15(21)18-7-10-4-5-11(18)6-17(10)3/h8-13,19H,4-7H2,1-3H3,(H,16,20)/t8-,9-,10?,11?,12-,13-/m1/s1
InChIKeyVWTZMESYWXYGSN-MLYVJLIOSA-N
XLogP-0.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one (CID 122473333) is (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one is C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1CC2CCC1CN2C.
What is the InChIKey of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one?
The InChIKey is VWTZMESYWXYGSN-MLYVJLIOSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-8(13-12(9(2)19)14(20)16-13)15(21)18-7-10-4-5-11(18)6-17(10)3/h8-13,19H,4-7H2,1-3H3,(H,16,20)/t8-,9-,10?,11?,12-,13-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one has a molecular weight of 295.38 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxopropan-2-yl]azetidin-2-one is sourced from PubChem (CID 122473333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).