1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate

C11H13NO3 — CID 135376922

IUPAC1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate
SMILESCC(O)OC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C11H13NO3/c1-8(13)15-11(14)12-6-9-4-2-3-5-10(9)7-12/h2-5,8,13H,6-7H2,1H3
InChIKeyIRKNQTCNSLGXRD-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.48
Rot. Bonds1

About 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate

1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate (PubChem CID 135376922) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate
PubChem CID135376922
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate
SMILESCC(O)OC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C11H13NO3/c1-8(13)15-11(14)12-6-9-4-2-3-5-10(9)7-12/h2-5,8,13H,6-7H2,1H3
InChIKeyIRKNQTCNSLGXRD-UHFFFAOYSA-N
XLogP1.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bromo 1,3-dihydroisoindole-2-carboxylate
CID 175323334
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
aminomethyl 1,3-dihydroisoindole-2-carboxylate
CID 154463636
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate
CID 71395054
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate (CID 135376922) is 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate is CC(O)OC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is IRKNQTCNSLGXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(13)15-11(14)12-6-9-4-2-3-5-10(9)7-12/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate?
1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 135376922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).