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

C16H15ClN4O2 — CID 129246984

IUPAC3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESN#CN1CC[C@H](CNC(=O)c2cc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C16H15ClN4O2/c17-13-3-1-2-12(6-13)14-7-15(23-20-14)16(22)19-8-11-4-5-21(9-11)10-18/h1-3,6-7,11H,4-5,8-9H2,(H,19,22)/t11-/m1/s1
InChIKeyZFIDAESINVCFIU-LLVKDONJSA-N
MW330.78 g/mol
LogP2.53
Rot. Bonds4

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

3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 129246984) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID129246984
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESN#CN1CC[C@H](CNC(=O)c2cc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C16H15ClN4O2/c17-13-3-1-2-12(6-13)14-7-15(23-20-14)16(22)19-8-11-4-5-21(9-11)10-18/h1-3,6-7,11H,4-5,8-9H2,(H,19,22)/t11-/m1/s1
InChIKeyZFIDAESINVCFIU-LLVKDONJSA-N
XLogP2.53
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide (CID 129246984) is 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide is N#CN1CC[C@H](CNC(=O)c2cc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is ZFIDAESINVCFIU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c17-13-3-1-2-12(6-13)14-7-15(23-20-14)16(22)19-8-11-4-5-21(9-11)10-18/h1-3,6-7,11H,4-5,8-9H2,(H,19,22)/t11-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide?
3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 330.78 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 129246984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).