(3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one

C18H19NO3 — CID 102277813

IUPAC(3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one
SMILESC#CC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1[C@H](O)C(C)=C=C
InChIInChI=1S/C18H19NO3/c1-5-7-15-16(17(20)12(3)6-2)19(18(15)21)13-8-10-14(22-4)11-9-13/h1,8-11,15-17,20H,2,7H2,3-4H3/t15-,16-,17+/m0/s1
InChIKeySWCXSYOKHLIDBM-YESZJQIVSA-N
MW297.35 g/mol
LogP2.14
Rot. Bonds5

About (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one

(3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one (PubChem CID 102277813) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one
PubChem CID102277813
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one
SMILESC#CC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1[C@H](O)C(C)=C=C
InChIInChI=1S/C18H19NO3/c1-5-7-15-16(17(20)12(3)6-2)19(18(15)21)13-8-10-14(22-4)11-9-13/h1,8-11,15-17,20H,2,7H2,3-4H3/t15-,16-,17+/m0/s1
InChIKeySWCXSYOKHLIDBM-YESZJQIVSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate
CID 10590255
(3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 102455605
(3S,4S)-4-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 10736177
(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14207077
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3S,4S)-3-ethenyl-4-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 10758748
(3S,4S)-3-ethenyl-4-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-1-(4-methoxyphenyl)azetidin-2-one
CID 10782603
(3S,4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(3S,4R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 159825691
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
[(1R)-1-[(2R,3R)-2-(hydroxymethyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]ethyl] acetate
CID 10968351
(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 10042688

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one?
The IUPAC name of (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one (CID 102277813) is (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one is C#CC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1[C@H](O)C(C)=C=C.
What is the InChIKey of (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one?
The InChIKey is SWCXSYOKHLIDBM-YESZJQIVSA-N. The full InChI is InChI=1S/C18H19NO3/c1-5-7-15-16(17(20)12(3)6-2)19(18(15)21)13-8-10-14(22-4)11-9-13/h1,8-11,15-17,20H,2,7H2,3-4H3/t15-,16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one?
(3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one has a molecular weight of 297.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one is sourced from PubChem (CID 102277813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).