(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione

C15H17NO5 — CID 10402014

IUPAC(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C15H17NO5/c1-15(2)20-8-11(21-15)12-13(17)14(18)16(12)9-4-6-10(19-3)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyDZKOYKGVNQBFFY-NEPJUHHUSA-N
MW291.30 g/mol
LogP1.13
Rot. Bonds3

About (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione

(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione (PubChem CID 10402014) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione.

Molecular Properties

Compound Name(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
PubChem CID10402014
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C15H17NO5/c1-15(2)20-8-11(21-15)12-13(17)14(18)16(12)9-4-6-10(19-3)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyDZKOYKGVNQBFFY-NEPJUHHUSA-N
XLogP1.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-(4-methoxyphenyl)-2H-azet-4-ol
CID 10469769
(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 177464762
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)azetidin-2-one
CID 15666421
(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100929843
(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
CID 11370986
(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408557
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-(4-methoxyphenyl)-2H-furan-5-one
CID 132579704
(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 11794697
4-(1,4-dioxaspiro[4.5]decan-3-yl)-1-(4-methoxyphenyl)azetidin-2-one
CID 11834088
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(4R)-4-tert-butyl-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 102211172
[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10368864

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione?
The IUPAC name of (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione (CID 10402014) is (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione.
What is the SMILES notation for (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione?
The canonical SMILES for (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione is COc1ccc(N2C(=O)C(=O)[C@@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione?
The InChIKey is DZKOYKGVNQBFFY-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17NO5/c1-15(2)20-8-11(21-15)12-13(17)14(18)16(12)9-4-6-10(19-3)7-5-9/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione?
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione has a molecular weight of 291.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione is sourced from PubChem (CID 10402014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).