(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one

C21H25NO4 — CID 11515922

IUPAC(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one
SMILESC=C=C(c1ccccc1)[C@]1(OC)C(=O)N(CC=C)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H25NO4/c1-6-13-22-18(17-14-25-20(3,4)26-17)21(24-5,19(22)23)16(7-2)15-11-9-8-10-12-15/h6,8-12,17-18H,1-2,13-14H2,3-5H3/t17-,18+,21-/m1/s1
InChIKeyQYEFNGQHVQFZDJ-LVCYWYKZSA-N
MW355.43 g/mol
LogP2.79
Rot. Bonds6

About (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one

(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one (PubChem CID 11515922) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one
PubChem CID11515922
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one
SMILESC=C=C(c1ccccc1)[C@]1(OC)C(=O)N(CC=C)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H25NO4/c1-6-13-22-18(17-14-25-20(3,4)26-17)21(24-5,19(22)23)16(7-2)15-11-9-8-10-12-15/h6,8-12,17-18H,1-2,13-14H2,3-5H3/t17-,18+,21-/m1/s1
InChIKeyQYEFNGQHVQFZDJ-LVCYWYKZSA-N
XLogP2.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.79
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

(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
CID 102308769
(3R,4S)-1-buta-2,3-dienyl-3-methoxy-4-[(1R)-1-methoxy-2-phenylbuta-2,3-dienyl]azetidin-2-one
CID 135072182
(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione
CID 139093535
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-one
CID 123307028
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 140611234
[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10074275
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10107549
[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
CID 10519660
methyl 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]propanoate
CID 10522721
[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
CID 10524734

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one (CID 11515922) is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one is C=C=C(c1ccccc1)[C@]1(OC)C(=O)N(CC=C)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one?
The InChIKey is QYEFNGQHVQFZDJ-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-13-22-18(17-14-25-20(3,4)26-17)21(24-5,19(22)23)16(7-2)15-11-9-8-10-12-15/h6,8-12,17-18H,1-2,13-14H2,3-5H3/t17-,18+,21-/m1/s1.
What are the key properties of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one?
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one has a molecular weight of 355.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 11515922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).