dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate

C20H26N2O7 — CID 102336301

IUPACdimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C20H26N2O7/c1-28-19(24)17(20(25)29-2)16(13-6-4-3-5-7-13)12-21-18(23)14-8-10-15(11-9-14)22(26)27/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyIYMUVVGFVUMMND-MRXNPFEDSA-N
MW406.44 g/mol
LogP2.48
Rot. Bonds8

About dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate

dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate (PubChem CID 102336301) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate
PubChem CID102336301
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Namedimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C20H26N2O7/c1-28-19(24)17(20(25)29-2)16(13-6-4-3-5-7-13)12-21-18(23)14-8-10-15(11-9-14)22(26)27/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyIYMUVVGFVUMMND-MRXNPFEDSA-N
XLogP2.48
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
N-(cyclohexylmethyl)-4-nitrobenzamide
CID 2666713
N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
CID 70682601
2-(4-Nitrophenyl)-2-oxoethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2300592
4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 2671792
4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3104539
1-{3-[2-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 44288754
Ethyl {4-[(4-nitrobenzoyl)amino]phenyl}acetate
CID 973279
N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide
CID 24816764
Sbb057656
CID 3774115
N-Decyl-4-nitrobenzamide
CID 3414942

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate (CID 102336301) is dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate?
The InChIKey is IYMUVVGFVUMMND-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-28-19(24)17(20(25)29-2)16(13-6-4-3-5-7-13)12-21-18(23)14-8-10-15(11-9-14)22(26)27/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate?
dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate has a molecular weight of 406.44 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate is sourced from PubChem (CID 102336301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).