butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate

C17H29NO2 — CID 102136491

IUPACbutan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate
SMILESC=CCCC1(C(=O)OC(C)CC)CCCCN1CC=C
InChIInChI=1S/C17H29NO2/c1-5-8-11-17(16(19)20-15(4)7-3)12-9-10-14-18(17)13-6-2/h5-6,15H,1-2,7-14H2,3-4H3
InChIKeyOKWJIUFWZDMJLH-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.70
Rot. Bonds8

About butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate

butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate (PubChem CID 102136491) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate
PubChem CID102136491
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namebutan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate
SMILESC=CCCC1(C(=O)OC(C)CC)CCCCN1CC=C
InChIInChI=1S/C17H29NO2/c1-5-8-11-17(16(19)20-15(4)7-3)12-9-10-14-18(17)13-6-2/h5-6,15H,1-2,7-14H2,3-4H3
InChIKeyOKWJIUFWZDMJLH-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-ethyl-2-(hydroxymethyl)piperidine-2-carboxylic acid
CID 138632226
(1-but-3-enylcyclopentyl) 2-(methylamino)acetate
CID 170207235
CID 172734708
CID 172734708
tert-butyl (2S)-2-but-3-enyl-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
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hex-5-en-2-yl 2-iodoacetate
CID 11065424
methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate
CID 155775317
1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978657
butan-2-yl 3-bromo-4-oxobutanoate
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methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
CID 158701514

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate?
The IUPAC name of butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate (CID 102136491) is butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate.
What is the SMILES notation for butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate?
The canonical SMILES for butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate is C=CCCC1(C(=O)OC(C)CC)CCCCN1CC=C.
What is the InChIKey of butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate?
The InChIKey is OKWJIUFWZDMJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-8-11-17(16(19)20-15(4)7-3)12-9-10-14-18(17)13-6-2/h5-6,15H,1-2,7-14H2,3-4H3.
What are the key properties of butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate?
butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate has a molecular weight of 279.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-but-3-enyl-1-prop-2-enylpiperidine-2-carboxylate is sourced from PubChem (CID 102136491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).