2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate

C14H19NO3 — CID 103999601

IUPAC2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCC(C)OCCOC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C14H19NO3/c1-10(2)17-5-6-18-14(16)11-3-4-12-8-15-9-13(12)7-11/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyNGMRCQQJSYUQDW-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.87
Rot. Bonds5

About 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate

2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate (PubChem CID 103999601) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate
PubChem CID103999601
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCC(C)OCCOC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C14H19NO3/c1-10(2)17-5-6-18-14(16)11-3-4-12-8-15-9-13(12)7-11/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyNGMRCQQJSYUQDW-UHFFFAOYSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxypropan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 113363691
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
2-propan-2-yloxyethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 71944013
propan-2-yl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate;hydrochloride
CID 133062529
2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348925
octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999609
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999589
ethyl 2-(2,3-dihydro-1H-isoindole-5-carbonylamino)propanoate
CID 103998748
1-(2,3-dihydro-1H-isoindol-5-yl)propan-1-one
CID 116612892
N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate (CID 103999601) is 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate is CC(C)OCCOC(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate?
The InChIKey is NGMRCQQJSYUQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)17-5-6-18-14(16)11-3-4-12-8-15-9-13(12)7-11/h3-4,7,10,15H,5-6,8-9H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate?
2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate is sourced from PubChem (CID 103999601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).