ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate

C12H15N3O4 — CID 62004802

IUPACethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-2-19-12(16)10-6-4-8-14(10)11-9(15(17)18)5-3-7-13-11/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyLSAJAPNTAHSICE-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.52
Rot. Bonds4

About ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate

ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate (PubChem CID 62004802) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
PubChem CID62004802
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Nameethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-2-19-12(16)10-6-4-8-14(10)11-9(15(17)18)5-3-7-13-11/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyLSAJAPNTAHSICE-UHFFFAOYSA-N
XLogP1.52
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 124888834
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate (CID 62004802) is ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1ncccc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The InChIKey is LSAJAPNTAHSICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-19-12(16)10-6-4-8-14(10)11-9(15(17)18)5-3-7-13-11/h3,5,7,10H,2,4,6,8H2,1H3.
What are the key properties of ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 62004802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).