ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate

C20H25NO2 — CID 46944923

IUPACethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N1Cc2cc3ccccc3cc2C1
InChIInChI=1S/C20H25NO2/c1-4-23-20(22)19(9-14(2)3)21-12-17-10-15-7-5-6-8-16(15)11-18(17)13-21/h5-8,10-11,14,19H,4,9,12-13H2,1-3H3/t19-/m0/s1
InChIKeyRWGBRTJWJPIGCZ-IBGZPJMESA-N
MW311.43 g/mol
LogP4.13
Rot. Bonds5

About ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate

ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate (PubChem CID 46944923) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate
PubChem CID46944923
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N1Cc2cc3ccccc3cc2C1
InChIInChI=1S/C20H25NO2/c1-4-23-20(22)19(9-14(2)3)21-12-17-10-15-7-5-6-8-16(15)11-18(17)13-21/h5-8,10-11,14,19H,4,9,12-13H2,1-3H3/t19-/m0/s1
InChIKeyRWGBRTJWJPIGCZ-IBGZPJMESA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (2S)-2-(3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 141324526
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
anthracene;ethyl carbamate
CID 174381530
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
ethyl 3-oxospiro[1,4-dihydroanthracene-2,3'-azetidine]-1'-carboxylate
CID 150573718
ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate
CID 117407563
ethyl 2-naphthalen-2-ylsulfinylpentanoate
CID 83040226
anisole;ethyl 2-methylpropanoate
CID 177064087

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate (CID 46944923) is ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N1Cc2cc3ccccc3cc2C1.
What is the InChIKey of ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate?
The InChIKey is RWGBRTJWJPIGCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-23-20(22)19(9-14(2)3)21-12-17-10-15-7-5-6-8-16(15)11-18(17)13-21/h5-8,10-11,14,19H,4,9,12-13H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate?
ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate has a molecular weight of 311.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 46944923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).