(2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile

C19H17NO4 — CID 100839756

IUPAC(2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile
SMILESCOc1ccc([C@@H]2C[C@@H]2C(=O)[C@@H](C#N)C(=O)c2ccoc2C)cc1
InChIInChI=1S/C19H17NO4/c1-11-14(7-8-24-11)18(21)17(10-20)19(22)16-9-15(16)12-3-5-13(23-2)6-4-12/h3-8,15-17H,9H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyVTFQNYBOXXEANJ-ULQDDVLXSA-N
MW323.35 g/mol
LogP3.29
Rot. Bonds6

About (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile

(2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile (PubChem CID 100839756) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile
PubChem CID100839756
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile
SMILESCOc1ccc([C@@H]2C[C@@H]2C(=O)[C@@H](C#N)C(=O)c2ccoc2C)cc1
InChIInChI=1S/C19H17NO4/c1-11-14(7-8-24-11)18(21)17(10-20)19(22)16-9-15(16)12-3-5-13(23-2)6-4-12/h3-8,15-17H,9H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyVTFQNYBOXXEANJ-ULQDDVLXSA-N
XLogP3.29
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylfuran-3-carbonyl)propanedinitrile
CID 112732057
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methylfuran-3-carboxamide
CID 78811219
(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
CID 98259399
(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide
CID 95352742
(3,5-dimethoxyphenyl)-(2-methylfuran-3-yl)methanone
CID 104789248
2-methyl-1-(2-methylfuran-3-yl)propan-1-one
CID 104789309
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
[4-(4-methoxyphenoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 70764451
(4-chlorophenyl)-[2-(4-methoxyphenyl)cyclopropyl]methanone
CID 14939961
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
(2,5-dimethoxyphenyl)-[2-(4-fluoro-3-hydroxyphenyl)cyclopropyl]methanone
CID 22491220
trans-(1S,2S)-N-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 95326959

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile (CID 100839756) is (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile is COc1ccc([C@@H]2C[C@@H]2C(=O)[C@@H](C#N)C(=O)c2ccoc2C)cc1.
What is the InChIKey of (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile?
The InChIKey is VTFQNYBOXXEANJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-14(7-8-24-11)18(21)17(10-20)19(22)16-9-15(16)12-3-5-13(23-2)6-4-12/h3-8,15-17H,9H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile?
(2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile has a molecular weight of 323.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2-methylfuran-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 100839756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).