tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate

C16H27NO3 — CID 102193331

IUPACtert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate
SMILESCC(C)=C[C@@H](C=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-12(2)10-13(11-18)14-8-6-7-9-17(14)15(19)20-16(3,4)5/h10-11,13-14H,6-9H2,1-5H3/t13-,14-/m0/s1
InChIKeyWDVZEMWVMBIYRP-KBPBESRZSA-N
MW281.40 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate (PubChem CID 102193331) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate
PubChem CID102193331
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate
SMILESCC(C)=C[C@@H](C=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-12(2)10-13(11-18)14-8-6-7-9-17(14)15(19)20-16(3,4)5/h10-11,13-14H,6-9H2,1-5H3/t13-,14-/m0/s1
InChIKeyWDVZEMWVMBIYRP-KBPBESRZSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl (2S)-2-[(1R)-1-(dimethylamino)ethyl]piperidine-1-carboxylate
CID 97175237
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]piperidine-1-carboxylate
CID 102268021
tert-butyl (2R)-2-[(1R)-1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 97174920
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate (CID 102193331) is tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate is CC(C)=C[C@@H](C=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate?
The InChIKey is WDVZEMWVMBIYRP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(2)10-13(11-18)14-8-6-7-9-17(14)15(19)20-16(3,4)5/h10-11,13-14H,6-9H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 102193331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).