1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid

C13H15N3O5 — CID 69062808

IUPAC1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-13(12(18)19)6-3-7-15(13)11(17)10-8(14)4-2-5-9(10)16(20)21/h2,4-5H,3,6-7,14H2,1H3,(H,18,19)
InChIKeyGSYYFTQOWGYCEX-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.26
Rot. Bonds3

About 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid

1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 69062808) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID69062808
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-13(12(18)19)6-3-7-15(13)11(17)10-8(14)4-2-5-9(10)16(20)21/h2,4-5H,3,6-7,14H2,1H3,(H,18,19)
InChIKeyGSYYFTQOWGYCEX-UHFFFAOYSA-N
XLogP1.26
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 96557418
1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114558542
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
potassium 2-amino-6-nitrobenzoate
CID 71764475
1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115297368
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
2-amino-N-[(1-hydroxycycloheptyl)methyl]-6-nitrobenzamide
CID 110014673
4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63659145
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 18925481

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid (CID 69062808) is 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1c(N)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is GSYYFTQOWGYCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-13(12(18)19)6-3-7-15(13)11(17)10-8(14)4-2-5-9(10)16(20)21/h2,4-5H,3,6-7,14H2,1H3,(H,18,19).
What are the key properties of 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69062808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).