(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid

C15H19N4O8+ — CID 177333067

IUPAC(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCO[N+](=O)[O-])c1ccc[n+](COC(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H18N4O8/c20-13(16-5-8-27-19(24)25)11-3-1-6-17(9-11)10-26-15(23)18-7-2-4-12(18)14(21)22/h1,3,6,9,12H,2,4-5,7-8,10H2,(H-,16,20,21,22)/p+1/t12-/m0/s1
InChIKeyUVCZZPFQFRBONS-LBPRGKRZSA-O
MW383.34 g/mol
LogP-0.44
Rot. Bonds8

About (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 177333067) has the molecular formula C15H19N4O8+ and a molecular weight of 383.34 g/mol. Its IUPAC name is (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID177333067
Molecular FormulaC15H19N4O8+
Molecular Weight383.34 g/mol
Exact Mass383.12
IUPAC Name(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCO[N+](=O)[O-])c1ccc[n+](COC(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H18N4O8/c20-13(16-5-8-27-19(24)25)11-3-1-6-17(9-11)10-26-15(23)18-7-2-4-12(18)14(21)22/h1,3,6,9,12H,2,4-5,7-8,10H2,(H-,16,20,21,22)/p+1/t12-/m0/s1
InChIKeyUVCZZPFQFRBONS-LBPRGKRZSA-O
XLogP-0.44
TPSA152.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
CID 66555302
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
CID 88995804
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 123646907
2-benzamidoethyl nitrate
CID 10536408
(2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid
CID 71498597
2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride
CID 169425588
2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 177333018
1-[3-(propylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355514
3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011695
2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607888
1-[3-(furan-3-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 43355669

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid (CID 177333067) is (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid is O=C(NCCO[N+](=O)[O-])c1ccc[n+](COC(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UVCZZPFQFRBONS-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H18N4O8/c20-13(16-5-8-27-19(24)25)11-3-1-6-17(9-11)10-26-15(23)18-7-2-4-12(18)14(21)22/h1,3,6,9,12H,2,4-5,7-8,10H2,(H-,16,20,21,22)/p+1/t12-/m0/s1.
What are the key properties of (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 383.34 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 177333067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).