[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C17H17N3O7 — CID 8572651

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C1CC1
InChIInChI=1S/C17H17N3O7/c1-9(10-5-6-10)18-13(21)8-27-14(22)7-19-16(23)11-3-2-4-12(20(25)26)15(11)17(19)24/h2-4,9-10H,5-8H2,1H3,(H,18,21)/t9-/m0/s1
InChIKeyFXAZYFJHPQKNJL-VIFPVBQESA-N
MW375.34 g/mol
LogP0.65
Rot. Bonds7

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 8572651) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID8572651
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C1CC1
InChIInChI=1S/C17H17N3O7/c1-9(10-5-6-10)18-13(21)8-27-14(22)7-19-16(23)11-3-2-4-12(20(25)26)15(11)17(19)24/h2-4,9-10H,5-8H2,1H3,(H,18,21)/t9-/m0/s1
InChIKeyFXAZYFJHPQKNJL-VIFPVBQESA-N
XLogP0.65
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.65
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-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768
ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate
CID 55304766
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8521777
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182361
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587613

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 8572651) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is C[C@H](NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is FXAZYFJHPQKNJL-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17N3O7/c1-9(10-5-6-10)18-13(21)8-27-14(22)7-19-16(23)11-3-2-4-12(20(25)26)15(11)17(19)24/h2-4,9-10H,5-8H2,1H3,(H,18,21)/t9-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 375.34 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 8572651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).