acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene

C23H30N3O3+ — CID 19746466

IUPACacetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCNC(=O)[N+](C)(C(C)=O)C(CN1CCC(O)C1)c1ccccc1.c1cc2cc-2c1
InChIInChI=1S/C17H25N3O3.C6H4/c1-13(21)20(3,17(23)18-2)16(14-7-5-4-6-8-14)12-19-10-9-15(22)11-19;1-2-5-4-6(5)3-1/h4-8,15-16,22H,9-12H2,1-3H3;1-4H/p+1
InChIKeyJSOXGBSZXSCRBA-UHFFFAOYSA-O
MW396.51 g/mol
LogP2.79
Rot. Bonds4

About acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene

acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 19746466) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Nameacetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID19746466
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Nameacetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCNC(=O)[N+](C)(C(C)=O)C(CN1CCC(O)C1)c1ccccc1.c1cc2cc-2c1
InChIInChI=1S/C17H25N3O3.C6H4/c1-13(21)20(3,17(23)18-2)16(14-7-5-4-6-8-14)12-19-10-9-15(22)11-19;1-2-5-4-6(5)3-1/h4-8,15-16,22H,9-12H2,1-3H3;1-4H/p+1
InChIKeyJSOXGBSZXSCRBA-UHFFFAOYSA-O
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
1-(2-amino-2-phenylethyl)pyrrolidin-3-ol
CID 18939029
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2,2-diphenylpropanamide;hydrochloride
CID 68537889
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide
CID 140763266
(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol
CID 70341809
[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]-methylazanide
CID 87107217
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-phenyl-2-quinolin-6-yloxybutanamide
CID 140764119
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
1-[3-(3-fluorophenyl)-3-(methylamino)propyl]pyrrolidin-3-ol
CID 62943222
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084

Frequently Asked Questions

What is the IUPAC name of acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 19746466) is acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene is CNC(=O)[N+](C)(C(C)=O)C(CN1CCC(O)C1)c1ccccc1.c1cc2cc-2c1.
What is the InChIKey of acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is JSOXGBSZXSCRBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O3.C6H4/c1-13(21)20(3,17(23)18-2)16(14-7-5-4-6-8-14)12-19-10-9-15(22)11-19;1-2-5-4-6(5)3-1/h4-8,15-16,22H,9-12H2,1-3H3;1-4H/p+1.
What are the key properties of acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene?
acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 396.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 19746466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).