tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate

C14H23NO3 — CID 165462634

IUPACtert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate
SMILESC/C=C/C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-8-12(16)11-9-6-7-10-15(11)13(17)18-14(2,3)4/h5,8,11H,6-7,9-10H2,1-4H3/b8-5+/t11-/m1/s1
InChIKeyOUSVLRABJGKPFM-AYLMVEPYSA-N
MW253.34 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate (PubChem CID 165462634) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate
PubChem CID165462634
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate
SMILESC/C=C/C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-8-12(16)11-9-6-7-10-15(11)13(17)18-14(2,3)4/h5,8,11H,6-7,9-10H2,1-4H3/b8-5+/t11-/m1/s1
InChIKeyOUSVLRABJGKPFM-AYLMVEPYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate
CID 15307582
tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate
CID 165466643
2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate
CID 176691417
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589
methylidene-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxidanium
CID 161097075

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate (CID 165462634) is tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate is C/C=C/C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate?
The InChIKey is OUSVLRABJGKPFM-AYLMVEPYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-8-12(16)11-9-6-7-10-15(11)13(17)18-14(2,3)4/h5,8,11H,6-7,9-10H2,1-4H3/b8-5+/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate is sourced from PubChem (CID 165462634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).