tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate

C17H31NO3 — CID 67962324

IUPACtert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate
SMILESCCCCOC/C=C/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-5-6-13-20-14-7-8-15-9-11-18(12-10-15)16(19)21-17(2,3)4/h7-8,15H,5-6,9-14H2,1-4H3/b8-7+
InChIKeyUUCMJJCWLIQQDY-BQYQJAHWSA-N
MW297.44 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate (PubChem CID 67962324) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate
PubChem CID67962324
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate
SMILESCCCCOC/C=C/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-5-6-13-20-14-7-8-15-9-11-18(12-10-15)16(19)21-17(2,3)4/h7-8,15H,5-6,9-14H2,1-4H3/b8-7+
InChIKeyUUCMJJCWLIQQDY-BQYQJAHWSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Boc-4-(4-Methoxy-4-oxo-2-butenyl)piperidine
CID 10446560
Tert-butyl 1-oxa-9-azaspiro[5.5]undec-3-ene-9-carboxylate
CID 21955282
tert-Butyl 4-[(1E)-3-hydroxyprop-1-en-1-yl]piperidine-1-carboxylate
CID 58128481
tert-butyl 4-[(Z)-prop-1-enyl]piperidine-1-carboxylate
CID 144493286
tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate
CID 138516490
tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate
CID 142816360
Tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate
CID 163419715
Tert-butyl 4-prop-1-enylpiperidine-1-carboxylate
CID 131872267
tert-butyl 4-[(3S)-hex-1-en-3-yl]oxypiperidine-1-carboxylate
CID 101850432
tert-butyl 4-[(E)-hex-2-enoxy]piperidine-1-carboxylate
CID 121005243
tert-butyl (5R,6S)-5-fluoro-7-oxa-3-azaspiro[5.6]dodec-9-ene-3-carboxylate
CID 125451170
tert-butyl (5R,6R)-5-fluoro-7-oxa-3-azaspiro[5.6]dodec-9-ene-3-carboxylate
CID 125451173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate (CID 67962324) is tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate is CCCCOC/C=C/C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is UUCMJJCWLIQQDY-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H31NO3/c1-5-6-13-20-14-7-8-15-9-11-18(12-10-15)16(19)21-17(2,3)4/h7-8,15H,5-6,9-14H2,1-4H3/b8-7+.
What are the key properties of tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 67962324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).