methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate

C21H19NO5 — CID 102031188

IUPACmethyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate
SMILESC=C[C@H](OCc1ccccc1)[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO5/c1-3-17(27-13-14-9-5-4-6-10-14)18(21(25)26-2)22-19(23)15-11-7-8-12-16(15)20(22)24/h3-12,17-18H,1,13H2,2H3/t17-,18+/m0/s1
InChIKeyVMFOTVUVRWEJMH-ZWKOTPCHSA-N
MW365.39 g/mol
LogP2.60
Rot. Bonds7

About methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate

methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate (PubChem CID 102031188) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate
PubChem CID102031188
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate
SMILESC=C[C@H](OCc1ccccc1)[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO5/c1-3-17(27-13-14-9-5-4-6-10-14)18(21(25)26-2)22-19(23)15-11-7-8-12-16(15)20(22)24/h3-12,17-18H,1,13H2,2H3/t17-,18+/m0/s1
InChIKeyVMFOTVUVRWEJMH-ZWKOTPCHSA-N
XLogP2.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione
CID 14452109
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate
CID 23244262
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
CID 139615150

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate?
The IUPAC name of methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate (CID 102031188) is methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate?
The canonical SMILES for methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate is C=C[C@H](OCc1ccccc1)[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate?
The InChIKey is VMFOTVUVRWEJMH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-17(27-13-14-9-5-4-6-10-14)18(21(25)26-2)22-19(23)15-11-7-8-12-16(15)20(22)24/h3-12,17-18H,1,13H2,2H3/t17-,18+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate?
methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate has a molecular weight of 365.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate is sourced from PubChem (CID 102031188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).