(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

C14H17N2O7+ — CID 57132632

IUPAC(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)C[N+]1(C(=O)O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O7/c1-9-6-12(17)7-16(9,13(18)19)14(20)23-8-10-2-4-11(5-3-10)15(21)22/h2-5,9,12,17H,6-8H2,1H3/p+1/t9-,12?,16?/m1/s1
InChIKeyAVTSKIARFCREOL-KADTZOLHSA-O
MW325.30 g/mol
LogP1.88
Rot. Bonds3

About (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57132632) has the molecular formula C14H17N2O7+ and a molecular weight of 325.30 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57132632
Molecular FormulaC14H17N2O7+
Molecular Weight325.30 g/mol
Exact Mass325.10
IUPAC Name(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)C[N+]1(C(=O)O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O7/c1-9-6-12(17)7-16(9,13(18)19)14(20)23-8-10-2-4-11(5-3-10)15(21)22/h2-5,9,12,17H,6-8H2,1H3/p+1/t9-,12?,16?/m1/s1
InChIKeyAVTSKIARFCREOL-KADTZOLHSA-O
XLogP1.88
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 87640838
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57132632) is (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CC(O)C[N+]1(C(=O)O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is AVTSKIARFCREOL-KADTZOLHSA-O. The full InChI is InChI=1S/C14H16N2O7/c1-9-6-12(17)7-16(9,13(18)19)14(20)23-8-10-2-4-11(5-3-10)15(21)22/h2-5,9,12,17H,6-8H2,1H3/p+1/t9-,12?,16?/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 325.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57132632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).