[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate

C14H21NO3 — CID 143016192

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C14H21NO3/c1-4-6-12(5-2)10-18-14(17)15-8-7-13(9-15)11(3)16/h4-6,11,13,16H,1-2,7-10H2,3H3/b12-6+
InChIKeyBGUYIYCJYOCTEB-WUXMJOGZSA-N
MW251.33 g/mol
LogP2.12
Rot. Bonds5

About [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 143016192) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID143016192
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C14H21NO3/c1-4-6-12(5-2)10-18-14(17)15-8-7-13(9-15)11(3)16/h4-6,11,13,16H,1-2,7-10H2,3H3/b12-6+
InChIKeyBGUYIYCJYOCTEB-WUXMJOGZSA-N
XLogP2.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate
CID 178029392
ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol
CID 143016464
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
[(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate
CID 143632095
[(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 143920445
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735
2-(1-aminocyclopentyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112625298
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]hexan-1-one
CID 107146417
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
CID 59536652

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate (CID 143016192) is [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate is C=C/C=C(\C=C)COC(=O)N1CCC(C(C)O)C1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is BGUYIYCJYOCTEB-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-6-12(5-2)10-18-14(17)15-8-7-13(9-15)11(3)16/h4-6,11,13,16H,1-2,7-10H2,3H3/b12-6+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143016192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).