5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

C17H18N4O3 — CID 155212531

IUPAC5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1
InChIInChI=1S/C17H18N4O3/c1-23-10-14-6-13(8-19-14)21-16(22)17-20-9-15(24-17)12-4-2-3-11(5-12)7-18/h2-5,9,13-14,19H,6,8,10H2,1H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyNDYJUHATTWMCFI-KGLIPLIRSA-N
MW326.36 g/mol
LogP1.32
Rot. Bonds5

About 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 155212531) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID155212531
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1
InChIInChI=1S/C17H18N4O3/c1-23-10-14-6-13(8-19-14)21-16(22)17-20-9-15(24-17)12-4-2-3-11(5-12)7-18/h2-5,9,13-14,19H,6,8,10H2,1H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyNDYJUHATTWMCFI-KGLIPLIRSA-N
XLogP1.32
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 155212531) is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is COC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1.
What is the InChIKey of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is NDYJUHATTWMCFI-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-23-10-14-6-13(8-19-14)21-16(22)17-20-9-15(24-17)12-4-2-3-11(5-12)7-18/h2-5,9,13-14,19H,6,8,10H2,1H3,(H,21,22)/t13-,14+/m1/s1.
What are the key properties of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 155212531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).