(3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid

C14H19NO7 — CID 11723084

IUPAC(3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid
SMILESCOc1cc([C@H](OC)[C@@H](C)CC(=O)O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO7/c1-8(5-12(16)17)13(21-3)10-6-9(20-2)7-11(15(18)19)14(10)22-4/h6-8,13H,5H2,1-4H3,(H,16,17)/t8-,13+/m0/s1
InChIKeyOMMHNQOOCFSEQN-ISVAXAHUSA-N
MW313.31 g/mol
LogP2.41
Rot. Bonds8

About (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid

(3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid (PubChem CID 11723084) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid
PubChem CID11723084
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name(3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid
SMILESCOc1cc([C@H](OC)[C@@H](C)CC(=O)O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO7/c1-8(5-12(16)17)13(21-3)10-6-9(20-2)7-11(15(18)19)14(10)22-4/h6-8,13H,5H2,1-4H3,(H,16,17)/t8-,13+/m0/s1
InChIKeyOMMHNQOOCFSEQN-ISVAXAHUSA-N
XLogP2.41
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid?
The IUPAC name of (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid (CID 11723084) is (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid is COc1cc([C@H](OC)[C@@H](C)CC(=O)O)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid?
The InChIKey is OMMHNQOOCFSEQN-ISVAXAHUSA-N. The full InChI is InChI=1S/C14H19NO7/c1-8(5-12(16)17)13(21-3)10-6-9(20-2)7-11(15(18)19)14(10)22-4/h6-8,13H,5H2,1-4H3,(H,16,17)/t8-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid?
(3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,5-dimethoxy-3-nitrophenyl)-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 11723084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).