ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate

C12H14BrN3O4 — CID 58324356

IUPACethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c1-2-20-12(17)9-4-3-5-15(9)11-10(16(18)19)6-8(13)7-14-11/h6-7,9H,2-5H2,1H3/t9-/m0/s1
InChIKeyNAUASUOIDBZPLA-VIFPVBQESA-N
MW344.17 g/mol
LogP2.28
Rot. Bonds4

About ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate

ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate (PubChem CID 58324356) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
PubChem CID58324356
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Nameethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c1-2-20-12(17)9-4-3-5-15(9)11-10(16(18)19)6-8(13)7-14-11/h6-7,9H,2-5H2,1H3/t9-/m0/s1
InChIKeyNAUASUOIDBZPLA-VIFPVBQESA-N
XLogP2.28
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.28
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-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79718437
ethyl 1-(5-bromo-3-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103583949
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
CID 118393174
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
ethyl 1-(3-amino-5-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 114051037
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate (CID 58324356) is ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The InChIKey is NAUASUOIDBZPLA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-2-20-12(17)9-4-3-5-15(9)11-10(16(18)19)6-8(13)7-14-11/h6-7,9H,2-5H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate has a molecular weight of 344.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58324356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).