diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate

C17H23NO7 — CID 102314376

IUPACdiethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C17H23NO7/c1-4-24-16(19)10-14(17(20)25-5-2)15(11-18(21)22)12-6-8-13(23-3)9-7-12/h6-9,14-15H,4-5,10-11H2,1-3H3/t14?,15-/m1/s1
InChIKeyNCTJPCDFVFJKRS-YSSOQSIOSA-N
MW353.37 g/mol
LogP2.19
Rot. Bonds10

About diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate

diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate (PubChem CID 102314376) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
PubChem CID102314376
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Namediethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C17H23NO7/c1-4-24-16(19)10-14(17(20)25-5-2)15(11-18(21)22)12-6-8-13(23-3)9-7-12/h6-9,14-15H,4-5,10-11H2,1-3H3/t14?,15-/m1/s1
InChIKeyNCTJPCDFVFJKRS-YSSOQSIOSA-N
XLogP2.19
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
CID 101487573
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
CID 10501715
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
CID 102314373
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate?
The IUPAC name of diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate (CID 102314376) is diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate.
What is the SMILES notation for diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate?
The canonical SMILES for diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate is CCOC(=O)CC(C(=O)OCC)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate?
The InChIKey is NCTJPCDFVFJKRS-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H23NO7/c1-4-24-16(19)10-14(17(20)25-5-2)15(11-18(21)22)12-6-8-13(23-3)9-7-12/h6-9,14-15H,4-5,10-11H2,1-3H3/t14?,15-/m1/s1.
What are the key properties of diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate?
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate has a molecular weight of 353.37 g/mol, XLogP of 2.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate is sourced from PubChem (CID 102314376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).