2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid

C12H15N3O5 — CID 62626748

IUPAC2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C12H15N3O5/c1-7(12(17)18)13(2)11(16)10-5-9(15(19)20)6-14(10)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyQKRMGHULDKMBKY-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.28
Rot. Bonds5

About 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid

2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid (PubChem CID 62626748) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid
PubChem CID62626748
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C12H15N3O5/c1-7(12(17)18)13(2)11(16)10-5-9(15(19)20)6-14(10)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyQKRMGHULDKMBKY-UHFFFAOYSA-N
XLogP1.28
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.28
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

N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
CID 43640511
(1-cyclopropyl-4-nitropyrrol-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115966105
1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide
CID 113477563
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
1-cyclopropyl-N-(2,3-dihydroxypropyl)-4-nitropyrrole-2-carboxamide
CID 66176627
1-cyclopropyl-N-(4-methylpiperidin-4-yl)-4-nitropyrrole-2-carboxamide
CID 114696474
1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
CID 104981753
1-cyclopropyl-N-[3-(ethylamino)propyl]-4-nitropyrrole-2-carboxamide
CID 43640525
1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 106282098
1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385903
1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide
CID 106228226
2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid (CID 62626748) is 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1cc([N+](=O)[O-])cn1C1CC1.
What is the InChIKey of 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is QKRMGHULDKMBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7(12(17)18)13(2)11(16)10-5-9(15(19)20)6-14(10)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid?
2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 62626748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).