(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one

C24H23NO3 — CID 66574015

IUPAC(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one
SMILESC#C/C(=C1\C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C24H23NO3/c1-4-19(18-13-9-6-10-14-18)21-22(20-16-27-24(2,3)28-20)25(23(21)26)15-17-11-7-5-8-12-17/h1,5-14,20,22H,15-16H2,2-3H3/b21-19+/t20-,22+/m1/s1
InChIKeyKAFMIFYAROSMIY-ACMULUPPSA-N
MW373.45 g/mol
LogP3.64
Rot. Bonds4

About (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one

(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one (PubChem CID 66574015) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one.

Molecular Properties

Compound Name(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one
PubChem CID66574015
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one
SMILESC#C/C(=C1\C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C24H23NO3/c1-4-19(18-13-9-6-10-14-18)21-22(20-16-27-24(2,3)28-20)25(23(21)26)15-17-11-7-5-8-12-17/h1,5-14,20,22H,15-16H2,2-3H3/b21-19+/t20-,22+/m1/s1
InChIKeyKAFMIFYAROSMIY-ACMULUPPSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
CID 102276908
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408558
3-(1-benzofuran-2-carbonyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 146023849
(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
methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
CID 10735265
2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
CID 10733251

Frequently Asked Questions

What is the IUPAC name of (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one?
The IUPAC name of (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one (CID 66574015) is (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one.
What is the SMILES notation for (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one?
The canonical SMILES for (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one is C#C/C(=C1\C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1)c1ccccc1.
What is the InChIKey of (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one?
The InChIKey is KAFMIFYAROSMIY-ACMULUPPSA-N. The full InChI is InChI=1S/C24H23NO3/c1-4-19(18-13-9-6-10-14-18)21-22(20-16-27-24(2,3)28-20)25(23(21)26)15-17-11-7-5-8-12-17/h1,5-14,20,22H,15-16H2,2-3H3/b21-19+/t20-,22+/m1/s1.
What are the key properties of (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one?
(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one has a molecular weight of 373.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one is sourced from PubChem (CID 66574015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).