(2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile

C20H22N4O3 — CID 175908973

IUPAC(2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile
SMILESCOC[C@@H]1C[C@@H](N2C=C(c3cc(C#N)ccc3OC3CC3)OC2)CN1C#N
InChIInChI=1S/C20H22N4O3/c1-25-11-16-7-15(9-23(16)12-22)24-10-20(26-13-24)18-6-14(8-21)2-5-19(18)27-17-3-4-17/h2,5-6,10,15-17H,3-4,7,9,11,13H2,1H3/t15-,16+/m1/s1
InChIKeyGNMHEICELPOTSN-CVEARBPZSA-N
MW366.42 g/mol
LogP2.26
Rot. Bonds6

About (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile

(2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile (PubChem CID 175908973) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile
PubChem CID175908973
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile
SMILESCOC[C@@H]1C[C@@H](N2C=C(c3cc(C#N)ccc3OC3CC3)OC2)CN1C#N
InChIInChI=1S/C20H22N4O3/c1-25-11-16-7-15(9-23(16)12-22)24-10-20(26-13-24)18-6-14(8-21)2-5-19(18)27-17-3-4-17/h2,5-6,10,15-17H,3-4,7,9,11,13H2,1H3/t15-,16+/m1/s1
InChIKeyGNMHEICELPOTSN-CVEARBPZSA-N
XLogP2.26
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 175940446
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
4-cyclopentyloxy-3-methylbenzonitrile
CID 60929177
3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 115963753
4-methoxy-3-(oxetan-3-yloxy)benzonitrile
CID 117293213
3-chloro-4-cyclopentyloxybenzonitrile
CID 58439107
3-amino-4-(1-cyclopropylpiperidin-4-yl)oxybenzonitrile
CID 138109835
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
CID 64734756
4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile
CID 171624969
O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate
CID 134374996
3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 128978274
4-amino-3-cyclobutyloxybenzonitrile
CID 112623559

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile?
The IUPAC name of (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile (CID 175908973) is (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile is COC[C@@H]1C[C@@H](N2C=C(c3cc(C#N)ccc3OC3CC3)OC2)CN1C#N.
What is the InChIKey of (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile?
The InChIKey is GNMHEICELPOTSN-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-25-11-16-7-15(9-23(16)12-22)24-10-20(26-13-24)18-6-14(8-21)2-5-19(18)27-17-3-4-17/h2,5-6,10,15-17H,3-4,7,9,11,13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile?
(2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile has a molecular weight of 366.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[5-(5-cyano-2-cyclopropyloxyphenyl)-2H-1,3-oxazol-3-yl]-2-(methoxymethyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 175908973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).