(2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid

C14H23NO4 — CID 67460877

IUPAC(2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)C=C1CCN(C(=O)O)[C@](C)(C(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-13(2,3)14(4)9-10(8-11(16)19-5)6-7-15(14)12(17)18/h8H,6-7,9H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeyYYEWTNSAHJQJGG-AWEZNQCLSA-N
MW269.34 g/mol
LogP2.66
Rot. Bonds1

About (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid

(2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid (PubChem CID 67460877) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid
PubChem CID67460877
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)C=C1CCN(C(=O)O)[C@](C)(C(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-13(2,3)14(4)9-10(8-11(16)19-5)6-7-15(14)12(17)18/h8H,6-7,9H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeyYYEWTNSAHJQJGG-AWEZNQCLSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.66
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)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid (CID 67460877) is (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid is COC(=O)C=C1CCN(C(=O)O)[C@](C)(C(C)(C)C)C1.
What is the InChIKey of (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid?
The InChIKey is YYEWTNSAHJQJGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)14(4)9-10(8-11(16)19-5)6-7-15(14)12(17)18/h8H,6-7,9H2,1-5H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid?
(2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67460877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).