ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate

C18H26ClN3O4 — CID 58439983

IUPACethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26ClN3O4/c1-5-25-16(23)13-11-20-15(19)10-14(13)21-12-6-8-22(9-7-12)17(24)26-18(2,3)4/h10-12H,5-9H2,1-4H3,(H,20,21)
InChIKeyQIGKRVPAUIWFQU-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.72
Rot. Bonds4

About ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate

ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 58439983) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID58439983
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nameethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26ClN3O4/c1-5-25-16(23)13-11-20-15(19)10-14(13)21-12-6-8-22(9-7-12)17(24)26-18(2,3)4/h10-12H,5-9H2,1-4H3,(H,20,21)
InChIKeyQIGKRVPAUIWFQU-UHFFFAOYSA-N
XLogP3.72
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate (CID 58439983) is ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is QIGKRVPAUIWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-5-25-16(23)13-11-20-15(19)10-14(13)21-12-6-8-22(9-7-12)17(24)26-18(2,3)4/h10-12H,5-9H2,1-4H3,(H,20,21).
What are the key properties of ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58439983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).