ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate

C16H19NO4 — CID 97170543

IUPACethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@H]1c2ccccc2C(=O)N1C1CCOCC1
InChIInChI=1S/C16H19NO4/c1-2-21-16(19)14-12-5-3-4-6-13(12)15(18)17(14)11-7-9-20-10-8-11/h3-6,11,14H,2,7-10H2,1H3/t14-/m1/s1
InChIKeyCXCUHBIFWVHRHC-CQSZACIVSA-N
MW289.33 g/mol
LogP1.93
Rot. Bonds3

About ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate

ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate (PubChem CID 97170543) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
PubChem CID97170543
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@H]1c2ccccc2C(=O)N1C1CCOCC1
InChIInChI=1S/C16H19NO4/c1-2-21-16(19)14-12-5-3-4-6-13(12)15(18)17(14)11-7-9-20-10-8-11/h3-6,11,14H,2,7-10H2,1H3/t14-/m1/s1
InChIKeyCXCUHBIFWVHRHC-CQSZACIVSA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide
CID 70943708
ethyl 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 57138770
N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide
CID 4279148
ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate
CID 22549411
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
methyl 2-[[2-[(2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580852
benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate
CID 94828218
2-cyclopentyl-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4644788
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 46253450
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate (CID 97170543) is ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate is CCOC(=O)[C@H]1c2ccccc2C(=O)N1C1CCOCC1.
What is the InChIKey of ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate?
The InChIKey is CXCUHBIFWVHRHC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-21-16(19)14-12-5-3-4-6-13(12)15(18)17(14)11-7-9-20-10-8-11/h3-6,11,14H,2,7-10H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate?
ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate is sourced from PubChem (CID 97170543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).