methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate

C13H18N2O5 — CID 171883516

IUPACmethyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(C)=O)ccn1
InChIInChI=1S/C13H18N2O5/c1-8(16)14-6-4-11(17)12(18)9-3-5-15-10(7-9)13(19)20-2/h3,5,7,11-12,17-18H,4,6H2,1-2H3,(H,14,16)
InChIKeyHGWNHIUDTNHHRP-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.21
Rot. Bonds6

About methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate

methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate (PubChem CID 171883516) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate
PubChem CID171883516
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(C)=O)ccn1
InChIInChI=1S/C13H18N2O5/c1-8(16)14-6-4-11(17)12(18)9-3-5-15-10(7-9)13(19)20-2/h3,5,7,11-12,17-18H,4,6H2,1-2H3,(H,14,16)
InChIKeyHGWNHIUDTNHHRP-UHFFFAOYSA-N
XLogP-0.21
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882533
N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882726
methyl 4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyridine-2-carboxylate
CID 171864522
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
N-[3,4-dihydroxy-4-(6-methoxy-3-pyridinyl)butyl]acetamide
CID 171882826
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[4-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate (CID 171883516) is methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate is COC(=O)c1cc(C(O)C(O)CCNC(C)=O)ccn1.
What is the InChIKey of methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The InChIKey is HGWNHIUDTNHHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(16)14-6-4-11(17)12(18)9-3-5-15-10(7-9)13(19)20-2/h3,5,7,11-12,17-18H,4,6H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate?
methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate has a molecular weight of 282.30 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate is sourced from PubChem (CID 171883516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).