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

C16H21NO3 — CID 106703117

IUPACethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)C1Cc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-2-20-15(18)8-5-9-17-16(19)14-10-12-6-3-4-7-13(12)11-14/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,17,19)
InChIKeyJCZBZGCASYYIHG-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.86
Rot. Bonds6

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

ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate (PubChem CID 106703117) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate
PubChem CID106703117
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)C1Cc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-2-20-15(18)8-5-9-17-16(19)14-10-12-6-3-4-7-13(12)11-14/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,17,19)
InChIKeyJCZBZGCASYYIHG-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592
ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate
CID 64575997
N-[3-(diethylamino)propyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 112520153
N-[(5E)-5-amino-5-hydroxyiminopentyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106894046
ethyl 3-[2,3-dihydro-1H-indene-2-carbonyl(methyl)amino]propanoate
CID 106703666
N-(5-hydroxy-4-methylpentyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106703980
ethyl 4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 78800071
N-(5-chloro-4-methylpentyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 114151389
N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66937672
ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate
CID 103837341
N-(3-amino-4-methoxybutyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106243560
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
CID 111949369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate?
The IUPAC name of ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate (CID 106703117) is ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate is CCOC(=O)CCCNC(=O)C1Cc2ccccc2C1.
What is the InChIKey of ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate?
The InChIKey is JCZBZGCASYYIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-15(18)8-5-9-17-16(19)14-10-12-6-3-4-7-13(12)11-14/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,17,19).
What are the key properties of ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate?
ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate has a molecular weight of 275.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate is sourced from PubChem (CID 106703117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).