ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate

C18H22N6O4 — CID 97158585

IUPACethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N2CCC[C@H](c3nncn3C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O4/c1-2-28-18(25)14-7-8-19-17(15(14)24(26)27)22-9-3-4-12(10-22)16-21-20-11-23(16)13-5-6-13/h7-8,11-13H,2-6,9-10H2,1H3/t12-/m0/s1
InChIKeyCNCBQPODZGDHCX-LBPRGKRZSA-N
MW386.41 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate

ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate (PubChem CID 97158585) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate
PubChem CID97158585
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Nameethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N2CCC[C@H](c3nncn3C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O4/c1-2-28-18(25)14-7-8-19-17(15(14)24(26)27)22-9-3-4-12(10-22)16-21-20-11-23(16)13-5-6-13/h7-8,11-13H,2-6,9-10H2,1H3/t12-/m0/s1
InChIKeyCNCBQPODZGDHCX-LBPRGKRZSA-N
XLogP2.48
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate?
The IUPAC name of ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate (CID 97158585) is ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate is CCOC(=O)c1ccnc(N2CCC[C@H](c3nncn3C3CC3)C2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate?
The InChIKey is CNCBQPODZGDHCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-2-28-18(25)14-7-8-19-17(15(14)24(26)27)22-9-3-4-12(10-22)16-21-20-11-23(16)13-5-6-13/h7-8,11-13H,2-6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate?
ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate is sourced from PubChem (CID 97158585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).