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

C19H19N5O4 — CID 167436173

IUPACN-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC)o2)CN1C#N
InChIInChI=1S/C19H19N5O4/c1-26-10-14-6-13(9-24(14)11-21)23-18(25)19-22-8-17(28-19)15-5-12(7-20)3-4-16(15)27-2/h3-5,8,13-14H,6,9-10H2,1-2H3,(H,23,25)/t13-,14+/m1/s1
InChIKeyYVWFGQJYGILPTJ-KGLIPLIRSA-N
MW381.39 g/mol
LogP1.52
Rot. Bonds6

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

N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide (PubChem CID 167436173) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide
PubChem CID167436173
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC)o2)CN1C#N
InChIInChI=1S/C19H19N5O4/c1-26-10-14-6-13(9-24(14)11-21)23-18(25)19-22-8-17(28-19)15-5-12(7-20)3-4-16(15)27-2/h3-5,8,13-14H,6,9-10H2,1-2H3,(H,23,25)/t13-,14+/m1/s1
InChIKeyYVWFGQJYGILPTJ-KGLIPLIRSA-N
XLogP1.52
TPSA124.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide (CID 167436173) is N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide is COC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC)o2)CN1C#N.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide?
The InChIKey is YVWFGQJYGILPTJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-26-10-14-6-13(9-24(14)11-21)23-18(25)19-22-8-17(28-19)15-5-12(7-20)3-4-16(15)27-2/h3-5,8,13-14H,6,9-10H2,1-2H3,(H,23,25)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-(5-cyano-2-methoxyphenyl)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 167436173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).