prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate

C14H21NO3 — CID 90084445

IUPACprop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate
SMILESC=CCCCC(=O)N1CCC[C@H]1C(=O)OCC=C
InChIInChI=1S/C14H21NO3/c1-3-5-6-9-13(16)15-10-7-8-12(15)14(17)18-11-4-2/h3-4,12H,1-2,5-11H2/t12-/m0/s1
InChIKeyOHWZGFRGAXEGLH-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds7

About prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate

prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate (PubChem CID 90084445) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate
PubChem CID90084445
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameprop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate
SMILESC=CCCCC(=O)N1CCC[C@H]1C(=O)OCC=C
InChIInChI=1S/C14H21NO3/c1-3-5-6-9-13(16)15-10-7-8-12(15)14(17)18-11-4-2/h3-4,12H,1-2,5-11H2/t12-/m0/s1
InChIKeyOHWZGFRGAXEGLH-LBPRGKRZSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
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

4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid
CID 156834948
(2R)-1-pent-4-enoylpyrrolidine-2-carboxylic acid
CID 58070890
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 10956492
1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one
CID 119651767
1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837169
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837282
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxopentanoic acid
CID 11390539
(2S)-N-cyclopropyl-1-non-8-enoylpyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;ethene
CID 143671394
tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
CID 162183794

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate?
The IUPAC name of prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate (CID 90084445) is prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate is C=CCCCC(=O)N1CCC[C@H]1C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate?
The InChIKey is OHWZGFRGAXEGLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-5-6-9-13(16)15-10-7-8-12(15)14(17)18-11-4-2/h3-4,12H,1-2,5-11H2/t12-/m0/s1.
What are the key properties of prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate?
prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90084445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).