methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate

C17H25N3O4 — CID 118263632

IUPACmethyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(NC2CCOCC2)C(O)C1
InChIInChI=1S/C17H25N3O4/c1-23-17(22)13-3-2-7-18-16(13)20-8-4-14(15(21)11-20)19-12-5-9-24-10-6-12/h2-3,7,12,14-15,19,21H,4-6,8-11H2,1H3
InChIKeyLUKZTWVDBFFFHR-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.58
Rot. Bonds4

About methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate

methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263632) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263632
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(NC2CCOCC2)C(O)C1
InChIInChI=1S/C17H25N3O4/c1-23-17(22)13-3-2-7-18-16(13)20-8-4-14(15(21)11-20)19-12-5-9-24-10-6-12/h2-3,7,12,14-15,19,21H,4-6,8-11H2,1H3
InChIKeyLUKZTWVDBFFFHR-UHFFFAOYSA-N
XLogP0.58
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate (CID 118263632) is methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCC(NC2CCOCC2)C(O)C1.
What is the InChIKey of methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is LUKZTWVDBFFFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-23-17(22)13-3-2-7-18-16(13)20-8-4-14(15(21)11-20)19-12-5-9-24-10-6-12/h2-3,7,12,14-15,19,21H,4-6,8-11H2,1H3.
What are the key properties of methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate?
methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).