1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid

C13H17N3O4 — CID 103186194

IUPAC1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cnc(CN2CCCC2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-6-14-10(9(2)12(8)16(19)20)7-15-5-3-4-11(15)13(17)18/h6,11H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyKBEZZYLKALVBCR-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.66
Rot. Bonds4

About 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 103186194) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID103186194
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cnc(CN2CCCC2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-6-14-10(9(2)12(8)16(19)20)7-15-5-3-4-11(15)13(17)18/h6,11H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyKBEZZYLKALVBCR-UHFFFAOYSA-N
XLogP1.66
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol
CID 103182849
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 103186282
(2R)-1-[(3,5-dibromo-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038436
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
CID 103186054
methyl 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62028233
[4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]morpholin-2-yl]methanol
CID 103182805
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025324
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103185606
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid (CID 103186194) is 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid is Cc1cnc(CN2CCCC2C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KBEZZYLKALVBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-14-10(9(2)12(8)16(19)20)7-15-5-3-4-11(15)13(17)18/h6,11H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103186194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).