diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate

C18H21NO7 — CID 102416979

IUPACdiethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C#Cc1ccc(OC)cc1)C[N+](=O)[O-]
InChIInChI=1S/C18H21NO7/c1-4-25-17(20)16(18(21)26-5-2)14(12-19(22)23)9-6-13-7-10-15(24-3)11-8-13/h7-8,10-11,14,16H,4-5,12H2,1-3H3/t14-/m1/s1
InChIKeyBCKKNVQJNSEESO-CQSZACIVSA-N
MW363.37 g/mol
LogP1.68
Rot. Bonds8

About diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate

diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate (PubChem CID 102416979) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate
PubChem CID102416979
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Namediethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C#Cc1ccc(OC)cc1)C[N+](=O)[O-]
InChIInChI=1S/C18H21NO7/c1-4-25-17(20)16(18(21)26-5-2)14(12-19(22)23)9-6-13-7-10-15(24-3)11-8-13/h7-8,10-11,14,16H,4-5,12H2,1-3H3/t14-/m1/s1
InChIKeyBCKKNVQJNSEESO-CQSZACIVSA-N
XLogP1.68
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
CID 101487573
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
CID 10501715
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
CID 90549022
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate (CID 102416979) is diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C#Cc1ccc(OC)cc1)C[N+](=O)[O-].
What is the InChIKey of diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate?
The InChIKey is BCKKNVQJNSEESO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO7/c1-4-25-17(20)16(18(21)26-5-2)14(12-19(22)23)9-6-13-7-10-15(24-3)11-8-13/h7-8,10-11,14,16H,4-5,12H2,1-3H3/t14-/m1/s1.
What are the key properties of diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate?
diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate has a molecular weight of 363.37 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate is sourced from PubChem (CID 102416979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).