(2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid

C10H15NO4 — CID 57475611

IUPAC(2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)/C=C1/CCN(C(=O)O)[C@@H](C)C1
InChIInChI=1S/C10H15NO4/c1-7-5-8(6-9(12)15-2)3-4-11(7)10(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)/b8-6-/t7-/m0/s1
InChIKeyKRLABOQHOYWXSN-VQKCLUMFSA-N
MW213.23 g/mol
LogP1.25
Rot. Bonds1

About (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid

(2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid (PubChem CID 57475611) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid
PubChem CID57475611
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)/C=C1/CCN(C(=O)O)[C@@H](C)C1
InChIInChI=1S/C10H15NO4/c1-7-5-8(6-9(12)15-2)3-4-11(7)10(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)/b8-6-/t7-/m0/s1
InChIKeyKRLABOQHOYWXSN-VQKCLUMFSA-N
XLogP1.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid (CID 57475611) is (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid is COC(=O)/C=C1/CCN(C(=O)O)[C@@H](C)C1.
What is the InChIKey of (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid?
The InChIKey is KRLABOQHOYWXSN-VQKCLUMFSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7-5-8(6-9(12)15-2)3-4-11(7)10(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)/b8-6-/t7-/m0/s1.
What are the key properties of (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid?
(2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 57475611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).