2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione

C17H22N2O2 — CID 67066117

IUPAC2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione
SMILESN[C@@H](CC1CCCCC1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H22N2O2/c18-13(10-12-6-2-1-3-7-12)11-19-16(20)14-8-4-5-9-15(14)17(19)21/h4-5,8-9,12-13H,1-3,6-7,10-11,18H2/t13-/m0/s1
InChIKeyYHUGCKNPZABHIZ-ZDUSSCGKSA-N
MW286.37 g/mol
LogP2.58
Rot. Bonds4

About 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione

2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione (PubChem CID 67066117) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione
PubChem CID67066117
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione
SMILESN[C@@H](CC1CCCCC1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H22N2O2/c18-13(10-12-6-2-1-3-7-12)11-19-16(20)14-8-4-5-9-15(14)17(19)21/h4-5,8-9,12-13H,1-3,6-7,10-11,18H2/t13-/m0/s1
InChIKeyYHUGCKNPZABHIZ-ZDUSSCGKSA-N
XLogP2.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione (CID 67066117) is 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione is N[C@@H](CC1CCCCC1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione?
The InChIKey is YHUGCKNPZABHIZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-13(10-12-6-2-1-3-7-12)11-19-16(20)14-8-4-5-9-15(14)17(19)21/h4-5,8-9,12-13H,1-3,6-7,10-11,18H2/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione?
2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione has a molecular weight of 286.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 67066117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).