2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide

C17H18N4O3 — CID 134400304

IUPAC2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
SMILESCOc1cccc(-c2cc(NC(=O)C[C@@H]3CCN(C#N)C3)on2)c1
InChIInChI=1S/C17H18N4O3/c1-23-14-4-2-3-13(8-14)15-9-17(24-20-15)19-16(22)7-12-5-6-21(10-12)11-18/h2-4,8-9,12H,5-7,10H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyUGTOHJBLJZBSKU-LBPRGKRZSA-N
MW326.36 g/mol
LogP2.48
Rot. Bonds5

About 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide

2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide (PubChem CID 134400304) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
PubChem CID134400304
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
SMILESCOc1cccc(-c2cc(NC(=O)C[C@@H]3CCN(C#N)C3)on2)c1
InChIInChI=1S/C17H18N4O3/c1-23-14-4-2-3-13(8-14)15-9-17(24-20-15)19-16(22)7-12-5-6-21(10-12)11-18/h2-4,8-9,12H,5-7,10H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyUGTOHJBLJZBSKU-LBPRGKRZSA-N
XLogP2.48
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.48
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 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide?
The IUPAC name of 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide (CID 134400304) is 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide is COc1cccc(-c2cc(NC(=O)C[C@@H]3CCN(C#N)C3)on2)c1.
What is the InChIKey of 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide?
The InChIKey is UGTOHJBLJZBSKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-23-14-4-2-3-13(8-14)15-9-17(24-20-15)19-16(22)7-12-5-6-21(10-12)11-18/h2-4,8-9,12H,5-7,10H2,1H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide?
2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide has a molecular weight of 326.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-cyanopyrrolidin-3-yl]-N-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 134400304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).