2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid

C14H23NO4 — CID 66935479

IUPAC2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
SMILESCOC(=O)/C=C/C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-14(2,3)11-9-10(5-6-12(16)19-4)7-8-15(11)13(17)18/h5-6,10-11H,7-9H2,1-4H3,(H,17,18)/b6-5+
InChIKeyHBWVDTUUISZIHB-AATRIKPKSA-N
MW269.34 g/mol
LogP2.52
Rot. Bonds2

About 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid (PubChem CID 66935479) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
PubChem CID66935479
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
SMILESCOC(=O)/C=C/C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-14(2,3)11-9-10(5-6-12(16)19-4)7-8-15(11)13(17)18/h5-6,10-11H,7-9H2,1-4H3,(H,17,18)/b6-5+
InChIKeyHBWVDTUUISZIHB-AATRIKPKSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.52
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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Related Compounds

methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
CID 104575626
2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
CID 176887128
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid
CID 122509850
(4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
CID 69088682
2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
CID 69088683
3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid
CID 23208884
2-tert-butyl-4-hydroxyazepane-1-carboxylic acid
CID 69028711
methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate
CID 44668441
4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
CID 70246318
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
2-tert-butyl-4-[(2-ethoxy-2-oxoethyl)amino]piperidine-1-carboxylic acid
CID 158701552

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid (CID 66935479) is 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid is COC(=O)/C=C/C1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid?
The InChIKey is HBWVDTUUISZIHB-AATRIKPKSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)11-9-10(5-6-12(16)19-4)7-8-15(11)13(17)18/h5-6,10-11H,7-9H2,1-4H3,(H,17,18)/b6-5+.
What are the key properties of 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66935479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).