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

C50H57N3O8 — CID 159802757

IUPACtert-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
SMILESCCC[C@]1(CN2C(=O)c3ccccc3C2=O)C[C@H]1COCc1ccccc1.CCN(C(=O)OC(C)(C)C)[C@]1(CN2C(=O)c3ccccc3C2=O)C[C@H]1COCc1ccccc1
InChIInChI=1S/C27H32N2O5.C23H25NO3/c1-5-29(25(32)34-26(2,3)4)27(15-20(27)17-33-16-19-11-7-6-8-12-19)18-28-23(30)21-13-9-10-14-22(21)24(28)31;1-2-12-23(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/h6-14,20H,5,15-18H2,1-4H3;3-11,18H,2,12-16H2,1H3/t20-,27-;18-,23+/m00/s1
InChIKeyNJZUCWSRGZYWEL-JMJLLQOXSA-N
MW828.02 g/mol
LogP8.82
Rot. Bonds16

About 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

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 (PubChem CID 159802757) has the molecular formula C50H57N3O8 and a molecular weight of 828.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159802757
Molecular FormulaC50H57N3O8
Molecular Weight828.02 g/mol
Exact Mass827.41
IUPAC Nametert-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
SMILESCCC[C@]1(CN2C(=O)c3ccccc3C2=O)C[C@H]1COCc1ccccc1.CCN(C(=O)OC(C)(C)C)[C@]1(CN2C(=O)c3ccccc3C2=O)C[C@H]1COCc1ccccc1
InChIInChI=1S/C27H32N2O5.C23H25NO3/c1-5-29(25(32)34-26(2,3)4)27(15-20(27)17-33-16-19-11-7-6-8-12-19)18-28-23(30)21-13-9-10-14-22(21)24(28)31;1-2-12-23(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/h6-14,20H,5,15-18H2,1-4H3;3-11,18H,2,12-16H2,1H3/t20-,27-;18-,23+/m00/s1
InChIKeyNJZUCWSRGZYWEL-JMJLLQOXSA-N
XLogP8.82
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.02
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate
CID 90323172
[(1R,2S)-2-(aminomethyl)-2-propylcyclopropyl]methanol;[(1S,2R)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methanamine
CID 159667984
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate
CID 101241885
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-N-ethylcarbamate
CID 130871466
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate
CID 155438388
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-yloxy]-N-ethylcarbamate
CID 88538398
tert-butyl N-[2-oxo-1-(1-phenyl-2-phenylmethoxyethyl)azetidin-3-yl]carbamate
CID 3988979
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@]1(CN2C(=O)c3ccccc3C2=O)C[C@H]1COCc1ccccc1.CCN(C(=O)OC(C)(C)C)[C@]1(CN2C(=O)c3ccccc3C2=O)C[C@H]1COCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is NJZUCWSRGZYWEL-JMJLLQOXSA-N. The full InChI is InChI=1S/C27H32N2O5.C23H25NO3/c1-5-29(25(32)34-26(2,3)4)27(15-20(27)17-33-16-19-11-7-6-8-12-19)18-28-23(30)21-13-9-10-14-22(21)24(28)31;1-2-12-23(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/h6-14,20H,5,15-18H2,1-4H3;3-11,18H,2,12-16H2,1H3/t20-,27-;18-,23+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 828.02 g/mol, XLogP of 8.82, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159802757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).