2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid

C13H17N3O5 — CID 61371291

IUPAC2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C13H17N3O5/c1-2-14-8-10(16(20)21)6-11(14)13(19)15-5-3-4-9(15)7-12(17)18/h6,8-9H,2-5,7H2,1H3,(H,17,18)
InChIKeyHCOBYFDBMVNDFZ-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.50
Rot. Bonds5

About 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid

2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371291) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371291
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C13H17N3O5/c1-2-14-8-10(16(20)21)6-11(14)13(19)15-5-3-4-9(15)7-12(17)18/h6,8-9H,2-5,7H2,1H3,(H,17,18)
InChIKeyHCOBYFDBMVNDFZ-UHFFFAOYSA-N
XLogP1.50
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.50
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-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 62469311
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80676222
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 65460813
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061586
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid (CID 61371291) is 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid is CCn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is HCOBYFDBMVNDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-14-8-10(16(20)21)6-11(14)13(19)15-5-3-4-9(15)7-12(17)18/h6,8-9H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).