(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid

C12H15N3O6 — CID 68826905

IUPAC(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(OC[C@@H]2CCCN2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-20-11-9(15(18)19)4-5-10(13-11)21-7-8-3-2-6-14(8)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyXDSZSZFHWGDQHR-QMMMGPOBSA-N
MW297.27 g/mol
LogP1.52
Rot. Bonds5

About (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 68826905) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID68826905
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(OC[C@@H]2CCCN2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-20-11-9(15(18)19)4-5-10(13-11)21-7-8-3-2-6-14(8)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyXDSZSZFHWGDQHR-QMMMGPOBSA-N
XLogP1.52
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 123722121
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848784
tert-butyl (2R)-2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848354
tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine
CID 160549892
[2-[(6-methoxy-3-nitro-2-pyridinyl)oxymethyl]cyclopentyl]methanamine
CID 115323428
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid
CID 114403254
6-methoxy-3-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 115323416
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 69082020
(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 138610942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 68826905) is (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid is COc1nc(OC[C@@H]2CCCN2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XDSZSZFHWGDQHR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-20-11-9(15(18)19)4-5-10(13-11)21-7-8-3-2-6-14(8)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68826905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).