[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate

C22H25NO3 — CID 145047292

IUPAC[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate
SMILESC=CC1=C(/C=C\C)C(COC(=O)N2CCCCC2C=O)c2ccccc21
InChIInChI=1S/C22H25NO3/c1-3-9-18-17(4-2)19-11-5-6-12-20(19)21(18)15-26-22(25)23-13-8-7-10-16(23)14-24/h3-6,9,11-12,14,16,21H,2,7-8,10,13,15H2,1H3/b9-3-
InChIKeyHRJPMRWUSCSAGK-OQFOIZHKSA-N
MW351.45 g/mol
LogP4.49
Rot. Bonds5

About [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate

[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate (PubChem CID 145047292) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate
PubChem CID145047292
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate
SMILESC=CC1=C(/C=C\C)C(COC(=O)N2CCCCC2C=O)c2ccccc21
InChIInChI=1S/C22H25NO3/c1-3-9-18-17(4-2)19-11-5-6-12-20(19)21(18)15-26-22(25)23-13-8-7-10-16(23)14-24/h3-6,9,11-12,14,16,21H,2,7-8,10,13,15H2,1H3/b9-3-
InChIKeyHRJPMRWUSCSAGK-OQFOIZHKSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxymethanol
CID 143114864
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)piperidine-1-carboxylate
CID 7023267
9H-fluoren-9-ylmethyl (2R)-2-(aminomethyl)piperidine-1-carboxylate
CID 7145106
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-2-yl]acetate
CID 86295162
9H-fluoren-9-ylmethyl 2-(2-acetyloxyethyl)piperidine-1-carboxylate
CID 72747808
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
9H-fluoren-9-ylmethyl 2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 63310302
9H-fluoren-9-ylmethyl (2S)-2-(1-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 18610696
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
9H-fluoren-9-ylmethyl (2R,3R)-2-(2-chloroprop-2-enyl)-3-hydroxypiperidine-1-carboxylate
CID 166036291

Frequently Asked Questions

What is the IUPAC name of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate?
The IUPAC name of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate (CID 145047292) is [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate.
What is the SMILES notation for [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate?
The canonical SMILES for [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate is C=CC1=C(/C=C\C)C(COC(=O)N2CCCCC2C=O)c2ccccc21.
What is the InChIKey of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate?
The InChIKey is HRJPMRWUSCSAGK-OQFOIZHKSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-9-18-17(4-2)19-11-5-6-12-20(19)21(18)15-26-22(25)23-13-8-7-10-16(23)14-24/h3-6,9,11-12,14,16,21H,2,7-8,10,13,15H2,1H3/b9-3-.
What are the key properties of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate?
[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate is sourced from PubChem (CID 145047292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).