tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate

C20H29N3O5 — CID 175638440

IUPACtert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOCC1(C(=O)NC=O)CCN(c2ccc(C(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C20H29N3O5/c1-5-27-13-20(18(26)22-14-24)8-10-23(11-9-20)16-7-6-15(12-21-16)17(25)28-19(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,22,24,26)
InChIKeyAONJIXQEXUEQIL-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.93
Rot. Bonds7

About tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate

tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 175638440) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID175638440
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOCC1(C(=O)NC=O)CCN(c2ccc(C(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C20H29N3O5/c1-5-27-13-20(18(26)22-14-24)8-10-23(11-9-20)16-7-6-15(12-21-16)17(25)28-19(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,22,24,26)
InChIKeyAONJIXQEXUEQIL-UHFFFAOYSA-N
XLogP1.93
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate (CID 175638440) is tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate is CCOCC1(C(=O)NC=O)CCN(c2ccc(C(=O)OC(C)(C)C)cn2)CC1.
What is the InChIKey of tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is AONJIXQEXUEQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-27-13-20(18(26)22-14-24)8-10-23(11-9-20)16-7-6-15(12-21-16)17(25)28-19(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,22,24,26).
What are the key properties of tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate?
tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(ethoxymethyl)-4-(formylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 175638440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).