(3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid

C13H16N3O5+ — CID 87480365

IUPAC(3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid
SMILESO=NN1[C@H](C(=O)O)CCC[N+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O5/c17-12(18)11-7-4-8-16(13(19)20,15(11)14-21)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H-,17,18,19,20)/p+1/t11-,16?/m0/s1
InChIKeySBBLRANERKWMIS-CHPOKUKFSA-O
MW294.29 g/mol
LogP1.83
Rot. Bonds4

About (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid

(3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid (PubChem CID 87480365) has the molecular formula C13H16N3O5+ and a molecular weight of 294.29 g/mol. Its IUPAC name is (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid
PubChem CID87480365
Molecular FormulaC13H16N3O5+
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name(3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid
SMILESO=NN1[C@H](C(=O)O)CCC[N+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O5/c17-12(18)11-7-4-8-16(13(19)20,15(11)14-21)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H-,17,18,19,20)/p+1/t11-,16?/m0/s1
InChIKeySBBLRANERKWMIS-CHPOKUKFSA-O
XLogP1.83
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid
CID 90115980
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
(2R,6S)-1-(2-phenylethyl)piperidine-2,6-dicarboxylic acid
CID 174568694
(3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid
CID 89249618
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
(2R)-1-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 91667012
1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid
CID 122040507
(2R)-1-(2-phenylacetyl)oxypyrrolidine-2-carboxylic acid
CID 682262
1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22717230
(2S)-N-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 89035815
1-[benzyl(ethyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185364

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid?
The IUPAC name of (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid (CID 87480365) is (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid.
What is the SMILES notation for (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid?
The canonical SMILES for (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid is O=NN1[C@H](C(=O)O)CCC[N+]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid?
The InChIKey is SBBLRANERKWMIS-CHPOKUKFSA-O. The full InChI is InChI=1S/C13H15N3O5/c17-12(18)11-7-4-8-16(13(19)20,15(11)14-21)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H-,17,18,19,20)/p+1/t11-,16?/m0/s1.
What are the key properties of (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid?
(3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid has a molecular weight of 294.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid is sourced from PubChem (CID 87480365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).