methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate

C12H15N3O5 — CID 78919737

IUPACmethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C1
InChIInChI=1S/C12H15N3O5/c1-20-12(17)8-3-2-4-14(7-8)11(16)10-5-9(6-13-10)15(18)19/h5-6,8,13H,2-4,7H2,1H3
InChIKeyZZVCPDLXGJQDED-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.95
Rot. Bonds3

About methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate

methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate (PubChem CID 78919737) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
PubChem CID78919737
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C1
InChIInChI=1S/C12H15N3O5/c1-20-12(17)8-3-2-4-14(7-8)11(16)10-5-9(6-13-10)15(18)19/h5-6,8,13H,2-4,7H2,1H3
InChIKeyZZVCPDLXGJQDED-UHFFFAOYSA-N
XLogP0.95
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.95
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

(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 80661294
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
CID 79765325
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
methyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 78919443
methyl (3S)-1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 103717921
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
CID 115279610
3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 63133663

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate (CID 78919737) is methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C1.
What is the InChIKey of methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is ZZVCPDLXGJQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-20-12(17)8-3-2-4-14(7-8)11(16)10-5-9(6-13-10)15(18)19/h5-6,8,13H,2-4,7H2,1H3.
What are the key properties of methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).