methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate

C17H17NO2 — CID 76320620

IUPACmethyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate
SMILESCOC(=O)[C@H](C1=CC=CC=C1)N2CC3=CC=CC=C3C2
InChIInChI=1S/C17H17NO2/c1-20-17(19)16(13-7-3-2-4-8-13)18-11-14-9-5-6-10-15(14)12-18/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyKRRZJILSBMIDSD-INIZCTEOSA-N
MW267.32 g/mol
LogP2.90
Rot. Bonds4

About methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate

methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate (PubChem CID 76320620) has the molecular formula C17H17NO2 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate
PubChem CID76320620
Molecular FormulaC17H17NO2
Molecular Weight267.32 g/mol
Exact Mass267.13
IUPAC Namemethyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate
SMILESCOC(=O)[C@H](C1=CC=CC=C1)N2CC3=CC=CC=C3C2
InChIInChI=1S/C17H17NO2/c1-20-17(19)16(13-7-3-2-4-8-13)18-11-14-9-5-6-10-15(14)12-18/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyKRRZJILSBMIDSD-INIZCTEOSA-N
XLogP2.90
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity324

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate (CID 76320620) is methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate is COC(=O)[C@H](C1=CC=CC=C1)N2CC3=CC=CC=C3C2.
What is the InChIKey of methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate?
The InChIKey is KRRZJILSBMIDSD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)16(13-7-3-2-4-8-13)18-11-14-9-5-6-10-15(14)12-18/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate?
methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate has a molecular weight of 267.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate is sourced from PubChem (CID 76320620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).