2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid

C19H23N2O5+ — CID 145473516

IUPAC2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid
SMILESCc1cccc(OCc2ccc(C(=O)N3C(CC(=O)O)C[N+]3(C)C)o2)c1
InChIInChI=1S/C19H22N2O5/c1-13-5-4-6-15(9-13)25-12-16-7-8-17(26-16)19(24)20-14(10-18(22)23)11-21(20,2)3/h4-9,14H,10-12H2,1-3H3/p+1
InChIKeyGEQADYJLKRWQPB-UHFFFAOYSA-O
MW359.40 g/mol
LogP2.46
Rot. Bonds6

About 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid

2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid (PubChem CID 145473516) has the molecular formula C19H23N2O5+ and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid
PubChem CID145473516
Molecular FormulaC19H23N2O5+
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid
SMILESCc1cccc(OCc2ccc(C(=O)N3C(CC(=O)O)C[N+]3(C)C)o2)c1
InChIInChI=1S/C19H22N2O5/c1-13-5-4-6-15(9-13)25-12-16-7-8-17(26-16)19(24)20-14(10-18(22)23)11-21(20,2)3/h4-9,14H,10-12H2,1-3H3/p+1
InChIKeyGEQADYJLKRWQPB-UHFFFAOYSA-O
XLogP2.46
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19465597
5-[(3-methylphenoxy)methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 19467228
5-[(3-methylphenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 19465616
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(3-methylphenoxy)methyl]furan-2-yl]methanone
CID 19585094
N-(3-methylphenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 7464174
N-(2-fluoro-5-methylphenyl)-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467243
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467344
[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563369
2-hydroxy-4-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]benzoic acid
CID 4899963
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467311
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467224

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid (CID 145473516) is 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid is Cc1cccc(OCc2ccc(C(=O)N3C(CC(=O)O)C[N+]3(C)C)o2)c1.
What is the InChIKey of 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid?
The InChIKey is GEQADYJLKRWQPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O5/c1-13-5-4-6-15(9-13)25-12-16-7-8-17(26-16)19(24)20-14(10-18(22)23)11-21(20,2)3/h4-9,14H,10-12H2,1-3H3/p+1.
What are the key properties of 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid?
2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid has a molecular weight of 359.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dimethyl-2-[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]diazetidin-1-ium-3-yl]acetic acid is sourced from PubChem (CID 145473516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).