4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide

C11H13N3O3 — CID 164634246

IUPAC4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N[C@H]2COCC[C@@H]2O)c1
InChIInChI=1S/C11H13N3O3/c12-4-7-3-8(13-5-7)11(16)14-9-6-17-2-1-10(9)15/h3,5,9-10,13,15H,1-2,6H2,(H,14,16)/t9-,10-/m0/s1
InChIKeyWZUUTNVSCDMUFZ-UWVGGRQHSA-N
MW235.24 g/mol
LogP-0.23
Rot. Bonds2

About 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide

4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 164634246) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID164634246
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N[C@H]2COCC[C@@H]2O)c1
InChIInChI=1S/C11H13N3O3/c12-4-7-3-8(13-5-7)11(16)14-9-6-17-2-1-10(9)15/h3,5,9-10,13,15H,1-2,6H2,(H,14,16)/t9-,10-/m0/s1
InChIKeyWZUUTNVSCDMUFZ-UWVGGRQHSA-N
XLogP-0.23
TPSA98.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide (CID 164634246) is 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)N[C@H]2COCC[C@@H]2O)c1.
What is the InChIKey of 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is WZUUTNVSCDMUFZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H13N3O3/c12-4-7-3-8(13-5-7)11(16)14-9-6-17-2-1-10(9)15/h3,5,9-10,13,15H,1-2,6H2,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 235.24 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164634246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).