[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate

C23H31NO4 — CID 75395316

IUPAC[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)CCC=C
InChIInChI=1S/C23H31NO4/c1-3-5-12-22(25)27-17-20-15-24(14-19-10-8-7-9-11-19)16-21(20)18-28-23(26)13-6-4-2/h3-4,7-11,20-21H,1-2,5-6,12-18H2
InChIKeyACUMJCXWQGTCHO-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.75
Rot. Bonds12

About [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate

[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate (PubChem CID 75395316) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate.

Molecular Properties

Compound Name[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
PubChem CID75395316
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)CCC=C
InChIInChI=1S/C23H31NO4/c1-3-5-12-22(25)27-17-20-15-24(14-19-10-8-7-9-11-19)16-21(20)18-28-23(26)13-6-4-2/h3-4,7-11,20-21H,1-2,5-6,12-18H2
InChIKeyACUMJCXWQGTCHO-UHFFFAOYSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
CID 71905698
[(3R,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate
CID 97251034
[(3S,4R)-1-benzyl-4-(furan-3-carbonyloxymethyl)pyrrolidin-3-yl]methyl furan-3-carboxylate
CID 97251032
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate
CID 75395315
(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid
CID 70563777
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate?
The IUPAC name of [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate (CID 75395316) is [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate.
What is the SMILES notation for [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate?
The canonical SMILES for [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate is C=CCCC(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)CCC=C.
What is the InChIKey of [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate?
The InChIKey is ACUMJCXWQGTCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-3-5-12-22(25)27-17-20-15-24(14-19-10-8-7-9-11-19)16-21(20)18-28-23(26)13-6-4-2/h3-4,7-11,20-21H,1-2,5-6,12-18H2.
What are the key properties of [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate?
[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate has a molecular weight of 385.50 g/mol, XLogP of 3.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate is sourced from PubChem (CID 75395316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).