(2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

C18H20NO6+ — CID 57236250

IUPAC(2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)(c2ccco2)C[N+]1(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO6/c1-13-10-18(23,15-8-5-9-24-15)12-19(13,16(20)21)17(22)25-11-14-6-3-2-4-7-14/h2-9,13,23H,10-12H2,1H3/p+1/t13-,18?,19?/m1/s1
InChIKeyROUBGVMHHAYSKG-XYJCDUHRSA-O
MW346.36 g/mol
LogP3.09
Rot. Bonds3

About (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

(2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57236250) has the molecular formula C18H20NO6+ and a molecular weight of 346.36 g/mol. Its IUPAC name is (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57236250
Molecular FormulaC18H20NO6+
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name(2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)(c2ccco2)C[N+]1(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO6/c1-13-10-18(23,15-8-5-9-24-15)12-19(13,16(20)21)17(22)25-11-14-6-3-2-4-7-14/h2-9,13,23H,10-12H2,1H3/p+1/t13-,18?,19?/m1/s1
InChIKeyROUBGVMHHAYSKG-XYJCDUHRSA-O
XLogP3.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 57038692
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100
benzyl 3-(furan-2-yl)-2-methylpropanoate
CID 132501734
benzyl 2-hydroxy-2-(1-hydroxycyclopropyl)acetate
CID 130367556
benzyl (2S)-2-aminopropanoate
CID 726858
1-[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 16670055
(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57132632
benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate
CID 88750413
benzyl 2-(furan-2-yl)acetate
CID 11447250
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (CID 57236250) is (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CC(O)(c2ccco2)C[N+]1(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ROUBGVMHHAYSKG-XYJCDUHRSA-O. The full InChI is InChI=1S/C18H19NO6/c1-13-10-18(23,15-8-5-9-24-15)12-19(13,16(20)21)17(22)25-11-14-6-3-2-4-7-14/h2-9,13,23H,10-12H2,1H3/p+1/t13-,18?,19?/m1/s1.
What are the key properties of (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57236250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).