methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate

C16H20BrNO4 — CID 10761646

IUPACmethyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)(C)Br)N1C(=O)c2ccccc2[C@@H]1OC
InChIInChI=1S/C16H20BrNO4/c1-16(2,17)9-12(15(20)22-4)18-13(19)10-7-5-6-8-11(10)14(18)21-3/h5-8,12,14H,9H2,1-4H3/t12-,14-/m0/s1
InChIKeyIBIWFEGOYBJZIF-JSGCOSHPSA-N
MW370.24 g/mol
LogP2.89
Rot. Bonds5

About methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate

methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate (PubChem CID 10761646) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate
PubChem CID10761646
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Namemethyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)(C)Br)N1C(=O)c2ccccc2[C@@H]1OC
InChIInChI=1S/C16H20BrNO4/c1-16(2,17)9-12(15(20)22-4)18-13(19)10-7-5-6-8-11(10)14(18)21-3/h5-8,12,14H,9H2,1-4H3/t12-,14-/m0/s1
InChIKeyIBIWFEGOYBJZIF-JSGCOSHPSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate
CID 5467959
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate
CID 164887807
N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
CID 68775440
methyl 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate (CID 10761646) is methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)(C)Br)N1C(=O)c2ccccc2[C@@H]1OC.
What is the InChIKey of methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate?
The InChIKey is IBIWFEGOYBJZIF-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-16(2,17)9-12(15(20)22-4)18-13(19)10-7-5-6-8-11(10)14(18)21-3/h5-8,12,14H,9H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate?
methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate has a molecular weight of 370.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate is sourced from PubChem (CID 10761646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).