[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C21H25N3O7 — CID 41071299

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H25N3O7/c1-12-5-3-7-15(13(12)2)22-17(25)11-31-18(26)9-10-23-20(27)14-6-4-8-16(24(29)30)19(14)21(23)28/h4,6,8,12-13,15H,3,5,7,9-11H2,1-2H3,(H,22,25)/t12-,13?,15-/m1/s1
InChIKeyNFYMSMHEPRLKFT-ILWWEHDPSA-N
MW431.45 g/mol
LogP2.07
Rot. Bonds7

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 41071299) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID41071299
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H25N3O7/c1-12-5-3-7-15(13(12)2)22-17(25)11-31-18(26)9-10-23-20(27)14-6-4-8-16(24(29)30)19(14)21(23)28/h4,6,8,12-13,15H,3,5,7,9-11H2,1-2H3,(H,22,25)/t12-,13?,15-/m1/s1
InChIKeyNFYMSMHEPRLKFT-ILWWEHDPSA-N
XLogP2.07
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3889339
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 11925622
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2447855
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3990242
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363122
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375708
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 4580054

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 41071299) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is CC1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NFYMSMHEPRLKFT-ILWWEHDPSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-12-5-3-7-15(13(12)2)22-17(25)11-31-18(26)9-10-23-20(27)14-6-4-8-16(24(29)30)19(14)21(23)28/h4,6,8,12-13,15H,3,5,7,9-11H2,1-2H3,(H,22,25)/t12-,13?,15-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 431.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 41071299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).