N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide

C13H20N2O3 — CID 91768875

IUPACN-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCOC[C@H]2O)c(C)n1C
InChIInChI=1S/C13H20N2O3/c1-8-6-10(9(2)15(8)3)13(17)14-11-4-5-18-7-12(11)16/h6,11-12,16H,4-5,7H2,1-3H3,(H,14,17)/t11-,12-/m1/s1
InChIKeyZEMQVIZKFNQZCE-VXGBXAGGSA-N
MW252.31 g/mol
LogP0.52
Rot. Bonds2

About N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide

N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide (PubChem CID 91768875) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide
PubChem CID91768875
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCOC[C@H]2O)c(C)n1C
InChIInChI=1S/C13H20N2O3/c1-8-6-10(9(2)15(8)3)13(17)14-11-4-5-18-7-12(11)16/h6,11-12,16H,4-5,7H2,1-3H3,(H,14,17)/t11-,12-/m1/s1
InChIKeyZEMQVIZKFNQZCE-VXGBXAGGSA-N
XLogP0.52
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide (CID 91768875) is N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2O)c(C)n1C.
What is the InChIKey of N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide?
The InChIKey is ZEMQVIZKFNQZCE-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-6-10(9(2)15(8)3)13(17)14-11-4-5-18-7-12(11)16/h6,11-12,16H,4-5,7H2,1-3H3,(H,14,17)/t11-,12-/m1/s1.
What are the key properties of N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide?
N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-hydroxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 91768875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).