5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide

C13H17N3O4 — CID 167937775

IUPAC5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(C(=O)N2CCC2(CO)CO)cn1
InChIInChI=1S/C13H17N3O4/c1-14-11(19)10-3-2-9(6-15-10)12(20)16-5-4-13(16,7-17)8-18/h2-3,6,17-18H,4-5,7-8H2,1H3,(H,14,19)
InChIKeyOHTRSMJPLFDTPP-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.99
Rot. Bonds4

About 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide

5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide (PubChem CID 167937775) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide
PubChem CID167937775
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(C(=O)N2CCC2(CO)CO)cn1
InChIInChI=1S/C13H17N3O4/c1-14-11(19)10-3-2-9(6-15-10)12(20)16-5-4-13(16,7-17)8-18/h2-3,6,17-18H,4-5,7-8H2,1H3,(H,14,19)
InChIKeyOHTRSMJPLFDTPP-UHFFFAOYSA-N
XLogP-0.99
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide (CID 167937775) is 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(C(=O)N2CCC2(CO)CO)cn1.
What is the InChIKey of 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide?
The InChIKey is OHTRSMJPLFDTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-11(19)10-3-2-9(6-15-10)12(20)16-5-4-13(16,7-17)8-18/h2-3,6,17-18H,4-5,7-8H2,1H3,(H,14,19).
What are the key properties of 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide?
5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide has a molecular weight of 279.30 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(hydroxymethyl)azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 167937775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).