2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione

C17H22N2O3 — CID 90323063

IUPAC2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione
SMILESCCCCOC[C@H]1C[C@@]1(N)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H22N2O3/c1-2-3-8-22-10-12-9-17(12,18)11-19-15(20)13-6-4-5-7-14(13)16(19)21/h4-7,12H,2-3,8-11,18H2,1H3/t12-,17-/m1/s1
InChIKeyQIOMJMDJZLVOHK-SJKOYZFVSA-N
MW302.37 g/mol
LogP1.82
Rot. Bonds7

About 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione

2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione (PubChem CID 90323063) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione
PubChem CID90323063
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione
SMILESCCCCOC[C@H]1C[C@@]1(N)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H22N2O3/c1-2-3-8-22-10-12-9-17(12,18)11-19-15(20)13-6-4-5-7-14(13)16(19)21/h4-7,12H,2-3,8-11,18H2,1H3/t12-,17-/m1/s1
InChIKeyQIOMJMDJZLVOHK-SJKOYZFVSA-N
XLogP1.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione
CID 90323071
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
2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139959225
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione
CID 89486758
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
CID 70619212
2-(2-aminohexyl)isoindole-1,3-dione;hydrochloride
CID 122584996
2-(2-ethoxyethoxymethyl)isoindole-1,3-dione
CID 134109727
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethoxypropyl)acetamide
CID 26776141

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione (CID 90323063) is 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione is CCCCOC[C@H]1C[C@@]1(N)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione?
The InChIKey is QIOMJMDJZLVOHK-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-3-8-22-10-12-9-17(12,18)11-19-15(20)13-6-4-5-7-14(13)16(19)21/h4-7,12H,2-3,8-11,18H2,1H3/t12-,17-/m1/s1.
What are the key properties of 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione?
2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione has a molecular weight of 302.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 90323063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).