methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate

C15H19NO7 — CID 7357128

IUPACmethyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
SMILESCOC(=O)[C@@H](C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO7/c1-9(17)14(15(18)23-4)11(8-16(19)20)10-5-6-12(21-2)13(7-10)22-3/h5-7,11,14H,8H2,1-4H3/t11-,14+/m1/s1
InChIKeyUHBZYRRWWAZFKP-RISCZKNCSA-N
MW325.32 g/mol
LogP1.44
Rot. Bonds8

About methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate

methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate (PubChem CID 7357128) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
PubChem CID7357128
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Namemethyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
SMILESCOC(=O)[C@@H](C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO7/c1-9(17)14(15(18)23-4)11(8-16(19)20)10-5-6-12(21-2)13(7-10)22-3/h5-7,11,14H,8H2,1-4H3/t11-,14+/m1/s1
InChIKeyUHBZYRRWWAZFKP-RISCZKNCSA-N
XLogP1.44
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.44
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'}

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Related Compounds

dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
CID 118132770
dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
CID 126669101
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate?
The IUPAC name of methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate (CID 7357128) is methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate.
What is the SMILES notation for methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate?
The canonical SMILES for methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate is COC(=O)[C@@H](C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate?
The InChIKey is UHBZYRRWWAZFKP-RISCZKNCSA-N. The full InChI is InChI=1S/C15H19NO7/c1-9(17)14(15(18)23-4)11(8-16(19)20)10-5-6-12(21-2)13(7-10)22-3/h5-7,11,14H,8H2,1-4H3/t11-,14+/m1/s1.
What are the key properties of methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate?
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate has a molecular weight of 325.32 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate is sourced from PubChem (CID 7357128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).