[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C21H26N2O5 — CID 9363122

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H26N2O5/c1-14-7-2-5-10-17(14)22-18(24)13-28-19(25)11-6-12-23-20(26)15-8-3-4-9-16(15)21(23)27/h3-4,8-9,14,17H,2,5-7,10-13H2,1H3,(H,22,24)/t14-,17+/m0/s1
InChIKeyIARZFXVBIYPNRZ-WMLDXEAASA-N
MW386.45 g/mol
LogP2.30
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 9363122) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID9363122
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H26N2O5/c1-14-7-2-5-10-17(14)22-18(24)13-28-19(25)11-6-12-23-20(26)15-8-3-4-9-16(15)21(23)27/h3-4,8-9,14,17H,2,5-7,10-13H2,1H3,(H,22,24)/t14-,17+/m0/s1
InChIKeyIARZFXVBIYPNRZ-WMLDXEAASA-N
XLogP2.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3889339
3-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 729676
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375708
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11910725
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942495
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 11925622
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 40605579
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 124725559
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 41071299

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 9363122) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is IARZFXVBIYPNRZ-WMLDXEAASA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14-7-2-5-10-17(14)22-18(24)13-28-19(25)11-6-12-23-20(26)15-8-3-4-9-16(15)21(23)27/h3-4,8-9,14,17H,2,5-7,10-13H2,1H3,(H,22,24)/t14-,17+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 386.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 9363122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).