3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate

C16H25NO6 — CID 135239419

IUPAC3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
SMILESCC(C)CCOC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C=CC1
InChIInChI=1S/C16H25NO6/c1-10(2)5-7-22-16(21)11-4-3-6-17(8-11)15-14(20)13(19)12(9-18)23-15/h3,6,8,10,12-15,18-20H,4-5,7,9H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeyGIZHUYJTVWCWLN-CBBWQLFWSA-N
MW327.38 g/mol
LogP0.12
Rot. Bonds6

About 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate

3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate (PubChem CID 135239419) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
PubChem CID135239419
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
SMILESCC(C)CCOC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C=CC1
InChIInChI=1S/C16H25NO6/c1-10(2)5-7-22-16(21)11-4-3-6-17(8-11)15-14(20)13(19)12(9-18)23-15/h3,6,8,10,12-15,18-20H,4-5,7,9H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeyGIZHUYJTVWCWLN-CBBWQLFWSA-N
XLogP0.12
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The IUPAC name of 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate (CID 135239419) is 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The canonical SMILES for 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate is CC(C)CCOC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C=CC1.
What is the InChIKey of 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The InChIKey is GIZHUYJTVWCWLN-CBBWQLFWSA-N. The full InChI is InChI=1S/C16H25NO6/c1-10(2)5-7-22-16(21)11-4-3-6-17(8-11)15-14(20)13(19)12(9-18)23-15/h3,6,8,10,12-15,18-20H,4-5,7,9H2,1-2H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate is sourced from PubChem (CID 135239419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).