ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate

C13H17N3O5 — CID 115279610

IUPACethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H17N3O5/c1-2-21-13(18)11-5-3-4-6-15(11)12(17)10-7-9(8-14-10)16(19)20/h7-8,11,14H,2-6H2,1H3
InChIKeyIWGAMGZJNRIEBY-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.48
Rot. Bonds4

About ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate

ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate (PubChem CID 115279610) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
PubChem CID115279610
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nameethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H17N3O5/c1-2-21-13(18)11-5-3-4-6-15(11)12(17)10-7-9(8-14-10)16(19)20/h7-8,11,14H,2-6H2,1H3
InChIKeyIWGAMGZJNRIEBY-UHFFFAOYSA-N
XLogP1.48
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.48
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

methyl 1-(4-amino-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
CID 61107734
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674
ethyl 1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005584
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754
ethyl 1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-2-carboxylate
CID 78991939
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627941
ethyl (2S)-1-(5-fluoro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 124574664
ethyl 1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 43648357

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate (CID 115279610) is ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate?
The InChIKey is IWGAMGZJNRIEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-21-13(18)11-5-3-4-6-15(11)12(17)10-7-9(8-14-10)16(19)20/h7-8,11,14H,2-6H2,1H3.
What are the key properties of ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate?
ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 115279610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).