1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid

C11H15N3O5 — CID 61292573

IUPAC1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)Cn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H15N3O5/c1-11(2,3)12-9(15)6-13-5-7(14(18)19)4-8(13)10(16)17/h4-5H,6H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyXUPSWTLIHUVAHG-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.01
Rot. Bonds4

About 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid

1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 61292573) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID61292573
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)Cn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H15N3O5/c1-11(2,3)12-9(15)6-13-5-7(14(18)19)4-8(13)10(16)17/h4-5H,6H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyXUPSWTLIHUVAHG-UHFFFAOYSA-N
XLogP1.01
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
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-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
CID 61293687
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 66153570
4-nitro-1-sulfanylpyrrole-2-carboxylic acid
CID 154540538
2-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780045
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894
4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
CID 61294053

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid (CID 61292573) is 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid is CC(C)(C)NC(=O)Cn1cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is XUPSWTLIHUVAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-11(2,3)12-9(15)6-13-5-7(14(18)19)4-8(13)10(16)17/h4-5H,6H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid?
1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 61292573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).