2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione

C43H45N3O6 — CID 157126243

IUPAC2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione
SMILESCCC[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@@H]1COCc1ccccc1.N[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H25NO3.C20H20N2O3/c1-2-12-23(13-18(23)15-27-14-17-8-4-3-5-9-17)16-24-21(25)19-10-6-7-11-20(19)22(24)26;21-20(10-15(20)12-25-11-14-6-2-1-3-7-14)13-22-18(23)16-8-4-5-9-17(16)19(22)24/h3-11,18H,2,12-16H2,1H3;1-9,15H,10-13,21H2/t18-,23+;15-,20-/m11/s1
InChIKeyAINONSNUADHOMK-AQOGKQTKSA-N
MW699.85 g/mol
LogP6.52
Rot. Bonds14

About 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione

2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione (PubChem CID 157126243) has the molecular formula C43H45N3O6 and a molecular weight of 699.85 g/mol. Its IUPAC name is 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione
PubChem CID157126243
Molecular FormulaC43H45N3O6
Molecular Weight699.85 g/mol
Exact Mass699.33
IUPAC Name2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione
SMILESCCC[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@@H]1COCc1ccccc1.N[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H25NO3.C20H20N2O3/c1-2-12-23(13-18(23)15-27-14-17-8-4-3-5-9-17)16-24-21(25)19-10-6-7-11-20(19)22(24)26;21-20(10-15(20)12-25-11-14-6-2-1-3-7-14)13-22-18(23)16-8-4-5-9-17(16)19(22)24/h3-11,18H,2,12-16H2,1H3;1-9,15H,10-13,21H2/t18-,23+;15-,20-/m11/s1
InChIKeyAINONSNUADHOMK-AQOGKQTKSA-N
XLogP6.52
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione
CID 90323063
tert-butyl N-[(1R,2R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-(phenylmethoxymethyl)cyclopropyl]-N-ethylcarbamate;2-[[(1S,2R)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione
CID 159802757
[(1R,2S)-2-(aminomethyl)-2-propylcyclopropyl]methanol;[(1S,2R)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methanamine
CID 159667984
cis-(1S,2S)-1-(ethylaminomethyl)-2-(phenylmethoxymethyl)cyclopropan-1-amine;N-[[(1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropyl]methyl]ethanamine
CID 157253761
2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione
CID 90323071
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561
2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione
CID 58923727
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
2-(2-amino-2-phenylmethoxyethyl)isoindole-1,3-dione
CID 57109215

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione (CID 157126243) is 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione is CCC[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@@H]1COCc1ccccc1.N[C@@]1(CN2C(=O)c3ccccc3C2=O)C[C@@H]1COCc1ccccc1.
What is the InChIKey of 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione?
The InChIKey is AINONSNUADHOMK-AQOGKQTKSA-N. The full InChI is InChI=1S/C23H25NO3.C20H20N2O3/c1-2-12-23(13-18(23)15-27-14-17-8-4-3-5-9-17)16-24-21(25)19-10-6-7-11-20(19)22(24)26;21-20(10-15(20)12-25-11-14-6-2-1-3-7-14)13-22-18(23)16-8-4-5-9-17(16)19(22)24/h3-11,18H,2,12-16H2,1H3;1-9,15H,10-13,21H2/t18-,23+;15-,20-/m11/s1.
What are the key properties of 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione?
2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione has a molecular weight of 699.85 g/mol, XLogP of 6.52, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 157126243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).