(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid

C10H15NO5 — CID 174606084

IUPAC(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
SMILES[H]/N=C(/C[C@@H](C)C(=O)CC(=O)OCC)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-16-9(13)5-8(12)6(2)4-7(11)10(14)15/h6,11H,3-5H2,1-2H3,(H,14,15)/b11-7-/t6-/m1/s1
InChIKeyNUIDHQIKFCOLRJ-IYATYOMVSA-N
MW229.23 g/mol
LogP0.64
Rot. Bonds7

About (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid

(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid (PubChem CID 174606084) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid.

Molecular Properties

Compound Name(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
PubChem CID174606084
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
SMILES[H]/N=C(/C[C@@H](C)C(=O)CC(=O)OCC)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-16-9(13)5-8(12)6(2)4-7(11)10(14)15/h6,11H,3-5H2,1-2H3,(H,14,15)/b11-7-/t6-/m1/s1
InChIKeyNUIDHQIKFCOLRJ-IYATYOMVSA-N
XLogP0.64
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
ethyl 6-cyano-4-methyl-3-oxohexanoate
CID 19902826
(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
CID 175499778
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
4-hydroxy-2-iminohexanoic acid
CID 174538418
(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid
CID 142996179
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
CID 118525431
CID 118525431
ethyl 3-iminohexanoate
CID 21426807
ethyl 4-methoxy-5-methyl-3-oxohexanoate
CID 116728028

Frequently Asked Questions

What is the IUPAC name of (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid?
The IUPAC name of (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid (CID 174606084) is (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid.
What is the SMILES notation for (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid?
The canonical SMILES for (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid is [H]/N=C(/C[C@@H](C)C(=O)CC(=O)OCC)C(=O)O.
What is the InChIKey of (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid?
The InChIKey is NUIDHQIKFCOLRJ-IYATYOMVSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-16-9(13)5-8(12)6(2)4-7(11)10(14)15/h6,11H,3-5H2,1-2H3,(H,14,15)/b11-7-/t6-/m1/s1.
What are the key properties of (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid?
(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid has a molecular weight of 229.23 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid is sourced from PubChem (CID 174606084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).