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

C16H27NO4 — CID 176887128

IUPAC2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)/C(C)=C/C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-21-14(18)11(2)9-12-7-8-17(15(19)20)13(10-12)16(3,4)5/h9,12-13H,6-8,10H2,1-5H3,(H,19,20)/b11-9+
InChIKeySMRZJPDHWQEGHL-PKNBQFBNSA-N
MW297.40 g/mol
LogP3.30
Rot. Bonds3

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

2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid (PubChem CID 176887128) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
PubChem CID176887128
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)/C(C)=C/C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-21-14(18)11(2)9-12-7-8-17(15(19)20)13(10-12)16(3,4)5/h9,12-13H,6-8,10H2,1-5H3,(H,19,20)/b11-9+
InChIKeySMRZJPDHWQEGHL-PKNBQFBNSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.30
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

2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid
CID 176887134
2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid
CID 176887195
ethyl (E)-2-methyl-3-(3-methylcyclopentyl)prop-2-enoate
CID 168818421
2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
CID 66935479
2-tert-butyl-4-[(2-ethoxy-2-oxoethyl)amino]piperidine-1-carboxylic acid
CID 158701552
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylprop-2-enoate
CID 54522680
ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate
CID 107133134
ethyl 3-(2-adamantyl)-2-methylprop-2-enoate
CID 66689875
2-tert-butyl-4-[(1R,2S)-2-(2-hydroxyethyl)cyclopropyl]piperidine-1-carboxylic acid
CID 129275253
2-tert-butyl-4-(2-hydroxyethoxymethyl)piperidine-1-carboxylic acid
CID 146599489
2-tert-butyl-4-hydroxyazepane-1-carboxylic acid
CID 69028711
4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
CID 70246318

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid (CID 176887128) is 2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid is CCOC(=O)/C(C)=C/C1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid?
The InChIKey is SMRZJPDHWQEGHL-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-21-14(18)11(2)9-12-7-8-17(15(19)20)13(10-12)16(3,4)5/h9,12-13H,6-8,10H2,1-5H3,(H,19,20)/b11-9+.
What are the key properties of 2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 3.30, 3 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-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 176887128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).