ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate

C15H20N2O3 — CID 103999025

IUPACethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C15H20N2O3/c1-2-20-14(18)4-3-7-17-15(19)11-5-6-12-9-16-10-13(12)8-11/h5-6,8,16H,2-4,7,9-10H2,1H3,(H,17,19)
InChIKeyMGVFALMCGCNFKI-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.36
Rot. Bonds6

About ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate

ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate (PubChem CID 103999025) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
PubChem CID103999025
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C15H20N2O3/c1-2-20-14(18)4-3-7-17-15(19)11-5-6-12-9-16-10-13(12)8-11/h5-6,8,16H,2-4,7,9-10H2,1H3,(H,17,19)
InChIKeyMGVFALMCGCNFKI-UHFFFAOYSA-N
XLogP1.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 4-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]butanoate
CID 102712457
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
N-pent-4-enyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 114264864
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
ethyl 2-(2,3-dihydro-1H-isoindole-5-carbonylamino)propanoate
CID 103998748
2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid
CID 103999277
N-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113450230
ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
CID 59127058
N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999158
N-[2-(dimethylamino)-2-oxoethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997919

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate?
The IUPAC name of ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate (CID 103999025) is ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate is CCOC(=O)CCCNC(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate?
The InChIKey is MGVFALMCGCNFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-20-14(18)4-3-7-17-15(19)11-5-6-12-9-16-10-13(12)8-11/h5-6,8,16H,2-4,7,9-10H2,1H3,(H,17,19).
What are the key properties of ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate?
ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate has a molecular weight of 276.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate is sourced from PubChem (CID 103999025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).