ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate

C13H17N3O4 — CID 62006232

IUPACethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc([N+](=O)[O-])ccn2)C1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)10-4-3-7-15(9-10)12-8-11(16(18)19)5-6-14-12/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyZPNLMNBWECXFDZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.77
Rot. Bonds4

About ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate

ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate (PubChem CID 62006232) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
PubChem CID62006232
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc([N+](=O)[O-])ccn2)C1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)10-4-3-7-15(9-10)12-8-11(16(18)19)5-6-14-12/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyZPNLMNBWECXFDZ-UHFFFAOYSA-N
XLogP1.77
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.77
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 (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
3-ethyl-1-(4-nitro-2-pyridinyl)piperidin-4-amine
CID 81460791
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 23494349
ethyl 1-(6-propan-2-yloxypyrimidin-4-yl)piperidine-3-carboxylate
CID 66332836
ethyl 1-[6-(cyclopropylmethyl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 126849578
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
1-[1-(4-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 113360794
ethyl 1-[6-(oxolan-2-yl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 126849901
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate (CID 62006232) is ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc([N+](=O)[O-])ccn2)C1.
What is the InChIKey of ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate?
The InChIKey is ZPNLMNBWECXFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-13(17)10-4-3-7-15(9-10)12-8-11(16(18)19)5-6-14-12/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate?
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate is sourced from PubChem (CID 62006232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).