pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate

C17H27NO3 — CID 123945749

IUPACpent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate
SMILESC=CCCCCC(=O)N1CCCC1C(=O)OCCCC=C
InChIInChI=1S/C17H27NO3/c1-3-5-7-8-12-16(19)18-13-10-11-15(18)17(20)21-14-9-6-4-2/h3-4,15H,1-2,5-14H2
InChIKeyYARAOONBEDRMTH-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.23
Rot. Bonds10

About pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate

pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate (PubChem CID 123945749) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate
PubChem CID123945749
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namepent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate
SMILESC=CCCCCC(=O)N1CCCC1C(=O)OCCCC=C
InChIInChI=1S/C17H27NO3/c1-3-5-7-8-12-16(19)18-13-10-11-15(18)17(20)21-14-9-6-4-2/h3-4,15H,1-2,5-14H2
InChIKeyYARAOONBEDRMTH-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.23
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

methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate
CID 135043575
L-Proline, N-(hexanoyl)-, pentyl ester
CID 91695498
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
CID 14784817
l-Proline, N-methoxycarbonyl-, undec-10-enyl ester
CID 6422730
l-Proline, N-ethoxycarbonyl-, undec-10-enyl ester
CID 6423136
l-Proline, N-allyloxycarbonyl-, undec-10-enyl ester
CID 6424269
l-Proline, N-propoxycarbonyl-, undec-10-enyl ester
CID 6424319
l-Proline, N-isobutoxycarbonyl-, undec-10-enyl ester
CID 6424622
l-Proline, N-butoxycarbonyl-, undec-10-enyl ester
CID 6424635
ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate
CID 10375858
Ethyl 1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate
CID 14443705
tert-butyl (2R,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate
CID 102184612

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate?
The IUPAC name of pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate (CID 123945749) is pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate.
What is the SMILES notation for pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate?
The canonical SMILES for pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate is C=CCCCCC(=O)N1CCCC1C(=O)OCCCC=C.
What is the InChIKey of pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate?
The InChIKey is YARAOONBEDRMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-5-7-8-12-16(19)18-13-10-11-15(18)17(20)21-14-9-6-4-2/h3-4,15H,1-2,5-14H2.
What are the key properties of pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate?
pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123945749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).