(E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C30H52N2O9 — CID 157231399

IUPAC(E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESC/C=C/CO.C/C=C/COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H25NO4.C11H19NO4.C4H8O/c1-5-6-10-19-13(17)12-8-7-9-16(11-12)14(18)20-15(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;1-2-3-4-5/h5-6,12H,7-11H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);2-3,5H,4H2,1H3/b6-5+;;3-2+
InChIKeyAUDLBBQGUAKBPM-CWDXDYQMSA-N
MW584.75 g/mol
LogP5.03
Rot. Bonds5

About (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 157231399) has the molecular formula C30H52N2O9 and a molecular weight of 584.75 g/mol. Its IUPAC name is (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID157231399
Molecular FormulaC30H52N2O9
Molecular Weight584.75 g/mol
Exact Mass584.37
IUPAC Name(E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESC/C=C/CO.C/C=C/COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H25NO4.C11H19NO4.C4H8O/c1-5-6-10-19-13(17)12-8-7-9-16(11-12)14(18)20-15(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;1-2-3-4-5/h5-6,12H,7-11H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);2-3,5H,4H2,1H3/b6-5+;;3-2+
InChIKeyAUDLBBQGUAKBPM-CWDXDYQMSA-N
XLogP5.03
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate
CID 166688542
1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443009
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
CID 167543627
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate
CID 158843375
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 157231399) is (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is C/C=C/CO.C/C=C/COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is AUDLBBQGUAKBPM-CWDXDYQMSA-N. The full InChI is InChI=1S/C15H25NO4.C11H19NO4.C4H8O/c1-5-6-10-19-13(17)12-8-7-9-16(11-12)14(18)20-15(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;1-2-3-4-5/h5-6,12H,7-11H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);2-3,5H,4H2,1H3/b6-5+;;3-2+.
What are the key properties of (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 584.75 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-en-1-ol;3-O-[(E)-but-2-enyl] 1-O-tert-butyl piperidine-1,3-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 157231399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).