tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate

C14H23NO4 — CID 67460875

IUPACtert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
SMILESCOC(=O)/C=C1/CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C14H23NO4/c1-10-8-11(9-12(16)18-5)6-7-15(10)13(17)19-14(2,3)4/h9-10H,6-8H2,1-5H3/b11-9-/t10-/m0/s1
InChIKeyUKTCMECSJWMDTQ-RGAIUGGKSA-N
MW269.34 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate (PubChem CID 67460875) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
PubChem CID67460875
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
SMILESCOC(=O)/C=C1/CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C14H23NO4/c1-10-8-11(9-12(16)18-5)6-7-15(10)13(17)19-14(2,3)4/h9-10H,6-8H2,1-5H3/b11-9-/t10-/m0/s1
InChIKeyUKTCMECSJWMDTQ-RGAIUGGKSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate (CID 67460875) is tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate is COC(=O)/C=C1/CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate?
The InChIKey is UKTCMECSJWMDTQ-RGAIUGGKSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10-8-11(9-12(16)18-5)6-7-15(10)13(17)19-14(2,3)4/h9-10H,6-8H2,1-5H3/b11-9-/t10-/m0/s1.
What are the key properties of tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67460875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).