methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate

C17H19NO4 — CID 58102875

IUPACmethyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/NC1CCc2ccccc21)COC=O
InChIInChI=1S/C17H19NO4/c1-21-17(20)14(11-22-12-19)6-4-10-18-16-9-8-13-5-2-3-7-15(13)16/h2-7,10,12,16,18H,8-9,11H2,1H3/b10-4+,14-6+
InChIKeyPOXXKQKHJYSSDH-MFKOMQOXSA-N
MW301.34 g/mol
LogP2.05
Rot. Bonds7

About methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate

methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate (PubChem CID 58102875) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate
PubChem CID58102875
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/NC1CCc2ccccc21)COC=O
InChIInChI=1S/C17H19NO4/c1-21-17(20)14(11-22-12-19)6-4-10-18-16-9-8-13-5-2-3-7-15(13)16/h2-7,10,12,16,18H,8-9,11H2,1H3/b10-4+,14-6+
InChIKeyPOXXKQKHJYSSDH-MFKOMQOXSA-N
XLogP2.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(2,3-dihydro-1H-inden-1-ylamino)prop-2-enoate
CID 103239478
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 24895519
methyl 2-(2,3-dihydro-1H-inden-1-ylamino)propanoate
CID 60780698
N-[(1S)-2,3-dihydro-1H-inden-1-yl]dodecanamide
CID 23624796
methyl 3-(2,3-dihydro-1H-inden-1-ylamino)-2-hydroxy-2-methylpropanoate
CID 113436484
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378998
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974624
methyl 2-(2-trimethylsilyloxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 582013
methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate
CID 123847299
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]formamide
CID 45098245

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate (CID 58102875) is methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate is COC(=O)/C(=C/C=C/NC1CCc2ccccc21)COC=O.
What is the InChIKey of methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate?
The InChIKey is POXXKQKHJYSSDH-MFKOMQOXSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-17(20)14(11-22-12-19)6-4-10-18-16-9-8-13-5-2-3-7-15(13)16/h2-7,10,12,16,18H,8-9,11H2,1H3/b10-4+,14-6+.
What are the key properties of methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate?
methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate has a molecular weight of 301.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate is sourced from PubChem (CID 58102875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).