(1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium

C22H31N2O3+ — CID 7414167

IUPAC(1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)COC(=O)CCC
InChIInChI=1S/C22H30N2O3/c1-3-9-22(26)27-18-21(25)17-23(13-4-2)16-20-12-8-14-24(20)15-19-10-6-5-7-11-19/h4-8,10-12,14,21,25H,2-3,9,13,15-18H2,1H3/p+1/t21-/m1/s1
InChIKeyXRQQCEJVLIVYMF-OAQYLSRUSA-O
MW371.50 g/mol
LogP1.81
Rot. Bonds12

About (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium

(1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium (PubChem CID 7414167) has the molecular formula C22H31N2O3+ and a molecular weight of 371.50 g/mol. Its IUPAC name is (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium
PubChem CID7414167
Molecular FormulaC22H31N2O3+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name(1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)COC(=O)CCC
InChIInChI=1S/C22H30N2O3/c1-3-9-22(26)27-18-21(25)17-23(13-4-2)16-20-12-8-14-24(20)15-19-10-6-5-7-11-19/h4-8,10-12,14,21,25H,2-3,9,13,15-18H2,1H3/p+1/t21-/m1/s1
InChIKeyXRQQCEJVLIVYMF-OAQYLSRUSA-O
XLogP1.81
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium
CID 7356571
[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 7418940
(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium
CID 7482493
[(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate
CID 7226447
(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium
CID 7205882
[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
CID 7237069
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
CID 7205873
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium
CID 7202074
[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
CID 7399379
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylbutanamide
CID 42764431

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium?
The IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium (CID 7414167) is (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium.
What is the SMILES notation for (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium?
The canonical SMILES for (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium is C=CC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)COC(=O)CCC.
What is the InChIKey of (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium?
The InChIKey is XRQQCEJVLIVYMF-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H30N2O3/c1-3-9-22(26)27-18-21(25)17-23(13-4-2)16-20-12-8-14-24(20)15-19-10-6-5-7-11-19/h4-8,10-12,14,21,25H,2-3,9,13,15-18H2,1H3/p+1/t21-/m1/s1.
What are the key properties of (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium?
(1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium has a molecular weight of 371.50 g/mol, XLogP of 1.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium is sourced from PubChem (CID 7414167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).