(3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid

C8H13NO5 — CID 134270087

IUPAC(3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid
SMILESCOC(=O)N=CC(C(=O)O)[C@@H](C)OC
InChIInChI=1S/C8H13NO5/c1-5(13-2)6(7(10)11)4-9-8(12)14-3/h4-6H,1-3H3,(H,10,11)/t5-,6?/m1/s1
InChIKeyWCLMKNLPYPVUPB-LWOQYNTDSA-N
MW203.19 g/mol
LogP0.56
Rot. Bonds4

About (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid

(3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid (PubChem CID 134270087) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid
PubChem CID134270087
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid
SMILESCOC(=O)N=CC(C(=O)O)[C@@H](C)OC
InChIInChI=1S/C8H13NO5/c1-5(13-2)6(7(10)11)4-9-8(12)14-3/h4-6H,1-3H3,(H,10,11)/t5-,6?/m1/s1
InChIKeyWCLMKNLPYPVUPB-LWOQYNTDSA-N
XLogP0.56
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid?
The IUPAC name of (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid (CID 134270087) is (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid.
What is the SMILES notation for (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid?
The canonical SMILES for (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid is COC(=O)N=CC(C(=O)O)[C@@H](C)OC.
What is the InChIKey of (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid?
The InChIKey is WCLMKNLPYPVUPB-LWOQYNTDSA-N. The full InChI is InChI=1S/C8H13NO5/c1-5(13-2)6(7(10)11)4-9-8(12)14-3/h4-6H,1-3H3,(H,10,11)/t5-,6?/m1/s1.
What are the key properties of (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid?
(3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid has a molecular weight of 203.19 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methoxy-2-(methoxycarbonyliminomethyl)butanoic acid is sourced from PubChem (CID 134270087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).