(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one

C13H21NO4 — CID 10729699

IUPAC(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
SMILESC=CCCN1C(=O)[C@H](OC)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H21NO4/c1-5-6-7-14-10(11(16-4)12(14)15)9-8-17-13(2,3)18-9/h5,9-11H,1,6-8H2,2-4H3/t9-,10+,11-/m1/s1
InChIKeyVBJATGLQYVLDKT-OUAUKWLOSA-N
MW255.31 g/mol
LogP0.94
Rot. Bonds5

About (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one

(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one (PubChem CID 10729699) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
PubChem CID10729699
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
SMILESC=CCCN1C(=O)[C@H](OC)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H21NO4/c1-5-6-7-14-10(11(16-4)12(14)15)9-8-17-13(2,3)18-9/h5,9-11H,1,6-8H2,2-4H3/t9-,10+,11-/m1/s1
InChIKeyVBJATGLQYVLDKT-OUAUKWLOSA-N
XLogP0.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.94
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

(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-2-hydroxypent-4-enyl]-3-methoxyazetidin-2-one
CID 10850699
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
(3R,4R)-3-amino-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 123629490
2-[[[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid
CID 70409926
2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid
CID 70408427
(3aS,4S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 101211706
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one
CID 10046868
(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100929843
[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate
CID 101385864

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one (CID 10729699) is (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one is C=CCCN1C(=O)[C@H](OC)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one?
The InChIKey is VBJATGLQYVLDKT-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-7-14-10(11(16-4)12(14)15)9-8-17-13(2,3)18-9/h5,9-11H,1,6-8H2,2-4H3/t9-,10+,11-/m1/s1.
What are the key properties of (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one?
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one has a molecular weight of 255.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one is sourced from PubChem (CID 10729699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).