dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate

C13H16N2O7 — CID 118132770

IUPACdimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1ccc(OC)nc1
InChIInChI=1S/C13H16N2O7/c1-20-10-5-4-8(6-14-10)9(7-15(18)19)11(12(16)21-2)13(17)22-3/h4-6,9,11H,7H2,1-3H3/t9-/m0/s1
InChIKeyCDBYIMSXLDJACY-VIFPVBQESA-N
MW312.28 g/mol
LogP0.41
Rot. Bonds7

About dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate

dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate (PubChem CID 118132770) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
PubChem CID118132770
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Namedimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1ccc(OC)nc1
InChIInChI=1S/C13H16N2O7/c1-20-10-5-4-8(6-14-10)9(7-15(18)19)11(12(16)21-2)13(17)22-3/h4-6,9,11H,7H2,1-3H3/t9-/m0/s1
InChIKeyCDBYIMSXLDJACY-VIFPVBQESA-N
XLogP0.41
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
CID 126669101
methyl 2,3-dihydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 171863841
carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate
CID 162137770
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol
CID 59339701
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
(3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 7016830
3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 18000263
methyl 2-[hydroxy-(6-methoxy-3-pyridinyl)methyl]hexanoate
CID 114938482
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
ethyl (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate (CID 118132770) is dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1ccc(OC)nc1.
What is the InChIKey of dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate?
The InChIKey is CDBYIMSXLDJACY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O7/c1-20-10-5-4-8(6-14-10)9(7-15(18)19)11(12(16)21-2)13(17)22-3/h4-6,9,11H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate?
dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate has a molecular weight of 312.28 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 118132770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).