(2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C17H24N2O2 — CID 98449737

IUPAC(2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCC(C)=C[C@@H]1[C@H](C(=O)[C@@H](C#N)C(=O)N2CCCC2)C1(C)C
InChIInChI=1S/C17H24N2O2/c1-11(2)9-13-14(17(13,3)4)15(20)12(10-18)16(21)19-7-5-6-8-19/h9,12-14H,5-8H2,1-4H3/t12-,13-,14-/m1/s1
InChIKeyOABPECDHZCEOCK-MGPQQGTHSA-N
MW288.39 g/mol
LogP2.56
Rot. Bonds4

About (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 98449737) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID98449737
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCC(C)=C[C@@H]1[C@H](C(=O)[C@@H](C#N)C(=O)N2CCCC2)C1(C)C
InChIInChI=1S/C17H24N2O2/c1-11(2)9-13-14(17(13,3)4)15(20)12(10-18)16(21)19-7-5-6-8-19/h9,12-14H,5-8H2,1-4H3/t12-,13-,14-/m1/s1
InChIKeyOABPECDHZCEOCK-MGPQQGTHSA-N
XLogP2.56
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 42930403
2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one
CID 10584021
[(3S)-1-[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 94609029
[(3R)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 100838496
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-piperidin-1-ylsulfonylcyclopropane-1-carboxamide
CID 56798491
2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
CID 71896666
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
CID 175467013
trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 99809438
4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile
CID 18124087
[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3R)-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 100879654
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile
CID 98548920

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 98449737) is (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is CC(C)=C[C@@H]1[C@H](C(=O)[C@@H](C#N)C(=O)N2CCCC2)C1(C)C.
What is the InChIKey of (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is OABPECDHZCEOCK-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(2)9-13-14(17(13,3)4)15(20)12(10-18)16(21)19-7-5-6-8-19/h9,12-14H,5-8H2,1-4H3/t12-,13-,14-/m1/s1.
What are the key properties of (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 288.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 98449737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).