N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide

C16H16N4O3 — CID 122590572

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)c1
InChIInChI=1S/C16H16N4O3/c1-22-13-4-2-3-11(7-13)14-8-15(23-19-14)16(21)18-12-5-6-20(9-12)10-17/h2-4,7-8,12H,5-6,9H2,1H3,(H,18,21)/t12-/m1/s1
InChIKeyZIVSOTIVNKAORH-GFCCVEGCSA-N
MW312.33 g/mol
LogP1.64
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 122590572) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
PubChem CID122590572
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)c1
InChIInChI=1S/C16H16N4O3/c1-22-13-4-2-3-11(7-13)14-8-15(23-19-14)16(21)18-12-5-6-20(9-12)10-17/h2-4,7-8,12H,5-6,9H2,1H3,(H,18,21)/t12-/m1/s1
InChIKeyZIVSOTIVNKAORH-GFCCVEGCSA-N
XLogP1.64
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide (CID 122590572) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide is COc1cccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)c1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is ZIVSOTIVNKAORH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-22-13-4-2-3-11(7-13)14-8-15(23-19-14)16(21)18-12-5-6-20(9-12)10-17/h2-4,7-8,12H,5-6,9H2,1H3,(H,18,21)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 122590572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).