2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate

C32H28N3O5- — CID 71317630

IUPAC2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)C(C2(C#N)C(C)(C)C2(Cc2cccc(Oc3ccccc3)c2)C(=O)[O-])N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H29N3O5/c1-29(2)27(35(29)34-25(36)23-15-8-9-16-24(23)26(34)37)32(19-33)30(3,4)31(32,28(38)39)18-20-11-10-14-22(17-20)40-21-12-6-5-7-13-21/h5-17,27H,18H2,1-4H3,(H,38,39)/p-1
InChIKeyINRSBMYQKCGAOR-UHFFFAOYSA-M
MW534.59 g/mol
LogP3.98
Rot. Bonds7

About 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate

2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 71317630) has the molecular formula C32H28N3O5- and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
PubChem CID71317630
Molecular FormulaC32H28N3O5-
Molecular Weight534.59 g/mol
Exact Mass534.20
IUPAC Name2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
SMILESCC1(C)C(C2(C#N)C(C)(C)C2(Cc2cccc(Oc3ccccc3)c2)C(=O)[O-])N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H29N3O5/c1-29(2)27(35(29)34-25(36)23-15-8-9-16-24(23)26(34)37)32(19-33)30(3,4)31(32,28(38)39)18-20-11-10-14-22(17-20)40-21-12-6-5-7-13-21/h5-17,27H,18H2,1-4H3,(H,38,39)/p-1
InChIKeyINRSBMYQKCGAOR-UHFFFAOYSA-M
XLogP3.98
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 131698687
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 57346387
trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 88740195
trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 18595466
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 57346388
(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one
CID 136764898
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
2-[3-(1-hydroxy-3-oxo-6-phenoxy-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
CID 142393891
N-ethyl-2-[(3-phenoxyphenyl)methylamino]acetamide
CID 43398912
3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 66646994

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate (CID 71317630) is 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate is CC1(C)C(C2(C#N)C(C)(C)C2(Cc2cccc(Oc3ccccc3)c2)C(=O)[O-])N1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is INRSBMYQKCGAOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29N3O5/c1-29(2)27(35(29)34-25(36)23-15-8-9-16-24(23)26(34)37)32(19-33)30(3,4)31(32,28(38)39)18-20-11-10-14-22(17-20)40-21-12-6-5-7-13-21/h5-17,27H,18H2,1-4H3,(H,38,39)/p-1.
What are the key properties of 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate?
2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71317630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).