N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide

C17H15N5O2 — CID 155212343

IUPACN-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1C#N
InChIInChI=1S/C17H15N5O2/c1-11-5-14(9-22(11)10-19)21-16(23)17-20-8-15(24-17)13-4-2-3-12(6-13)7-18/h2-4,6,8,11,14H,5,9H2,1H3,(H,21,23)/t11-,14-/m1/s1
InChIKeyRNFCDLMNQAEONR-BXUZGUMPSA-N
MW321.34 g/mol
LogP1.89
Rot. Bonds3

About N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide

N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide (PubChem CID 155212343) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
PubChem CID155212343
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC NameN-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1C#N
InChIInChI=1S/C17H15N5O2/c1-11-5-14(9-22(11)10-19)21-16(23)17-20-8-15(24-17)13-4-2-3-12(6-13)7-18/h2-4,6,8,11,14H,5,9H2,1H3,(H,21,23)/t11-,14-/m1/s1
InChIKeyRNFCDLMNQAEONR-BXUZGUMPSA-N
XLogP1.89
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.89
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,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide (CID 155212343) is N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide is C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1C#N.
What is the InChIKey of N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide?
The InChIKey is RNFCDLMNQAEONR-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-11-5-14(9-22(11)10-19)21-16(23)17-20-8-15(24-17)13-4-2-3-12(6-13)7-18/h2-4,6,8,11,14H,5,9H2,1H3,(H,21,23)/t11-,14-/m1/s1.
What are the key properties of N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide?
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 155212343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).