(3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one

C17H23NO4 — CID 10957709

IUPAC(3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one
SMILESC=CC[C@@H]1[C@@H]([C@@H](C)OCOCc2ccccc2)C(=O)N1OC
InChIInChI=1S/C17H23NO4/c1-4-8-15-16(17(19)18(15)20-3)13(2)22-12-21-11-14-9-6-5-7-10-14/h4-7,9-10,13,15-16H,1,8,11-12H2,2-3H3/t13-,15-,16-/m1/s1
InChIKeyOPYDKOBUYKSEIO-FVQBIDKESA-N
MW305.37 g/mol
LogP2.53
Rot. Bonds9

About (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one

(3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one (PubChem CID 10957709) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one
PubChem CID10957709
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one
SMILESC=CC[C@@H]1[C@@H]([C@@H](C)OCOCc2ccccc2)C(=O)N1OC
InChIInChI=1S/C17H23NO4/c1-4-8-15-16(17(19)18(15)20-3)13(2)22-12-21-11-14-9-6-5-7-10-14/h4-7,9-10,13,15-16H,1,8,11-12H2,2-3H3/t13-,15-,16-/m1/s1
InChIKeyOPYDKOBUYKSEIO-FVQBIDKESA-N
XLogP2.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
CID 11822508
dimethyl (4R)-2-benzyl-4-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-5,5-dicarboxylate
CID 10718101
(3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one
CID 10863104
(3R,4S)-1-benzyl-4-ethenyl-3-phenylmethoxyazetidin-2-one
CID 101115524
methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 67947345
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide
CID 122387179
methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 56635374
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879
[(4R,6S)-6-(methoxymethoxy)hept-1-en-4-yl]oxymethylbenzene
CID 71496897
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate
CID 71575479
dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate
CID 10718100
(6R)-1-benzyl-3-(phenylmethoxymethyl)-6-prop-2-enylpiperazine-2,5-dione
CID 138547119

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one (CID 10957709) is (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one is C=CC[C@@H]1[C@@H]([C@@H](C)OCOCc2ccccc2)C(=O)N1OC.
What is the InChIKey of (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one?
The InChIKey is OPYDKOBUYKSEIO-FVQBIDKESA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-8-15-16(17(19)18(15)20-3)13(2)22-12-21-11-14-9-6-5-7-10-14/h4-7,9-10,13,15-16H,1,8,11-12H2,2-3H3/t13-,15-,16-/m1/s1.
What are the key properties of (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one?
(3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one has a molecular weight of 305.37 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methoxy-3-[(1R)-1-(phenylmethoxymethoxy)ethyl]-4-prop-2-enylazetidin-2-one is sourced from PubChem (CID 10957709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).