methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate

C16H16F3NO5 — CID 175539525

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate
SMILESCOC(=O)[C@@H](C(F)C(F)CC(O)CF)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16F3NO5/c1-25-16(24)13(12(19)11(18)6-8(21)7-17)20-14(22)9-4-2-3-5-10(9)15(20)23/h2-5,8,11-13,21H,6-7H2,1H3/t8?,11?,12?,13-/m1/s1
InChIKeyNUVHJTLEAATEMO-DFXUYWBRSA-N
MW359.30 g/mol
LogP1.22
Rot. Bonds7

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate (PubChem CID 175539525) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate
PubChem CID175539525
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate
SMILESCOC(=O)[C@@H](C(F)C(F)CC(O)CF)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16F3NO5/c1-25-16(24)13(12(19)11(18)6-8(21)7-17)20-14(22)9-4-2-3-5-10(9)15(20)23/h2-5,8,11-13,21H,6-7H2,1H3/t8?,11?,12?,13-/m1/s1
InChIKeyNUVHJTLEAATEMO-DFXUYWBRSA-N
XLogP1.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
CID 11067976
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate
CID 102031188
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate
CID 102330547
methyl 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylidenepentanoate
CID 10912681
methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate
CID 54169263
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate (CID 175539525) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate is COC(=O)[C@@H](C(F)C(F)CC(O)CF)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate?
The InChIKey is NUVHJTLEAATEMO-DFXUYWBRSA-N. The full InChI is InChI=1S/C16H16F3NO5/c1-25-16(24)13(12(19)11(18)6-8(21)7-17)20-14(22)9-4-2-3-5-10(9)15(20)23/h2-5,8,11-13,21H,6-7H2,1H3/t8?,11?,12?,13-/m1/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate has a molecular weight of 359.30 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate is sourced from PubChem (CID 175539525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).