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

C16H27NO4 — CID 10469921

IUPACtert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
SMILESC=CC[C@H](C(=O)OC)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-9-12(14(18)20-5)13-10-7-8-11-17(13)15(19)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3/t12-,13-/m0/s1
InChIKeyWDZSMIZTRYQCMT-STQMWFEESA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds4

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

tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate (PubChem CID 10469921) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
PubChem CID10469921
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
SMILESC=CC[C@H](C(=O)OC)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-9-12(14(18)20-5)13-10-7-8-11-17(13)15(19)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3/t12-,13-/m0/s1
InChIKeyWDZSMIZTRYQCMT-STQMWFEESA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl (2R)-2-[(1S)-1-amino-3-hydroxypropyl]piperidine-1-carboxylate
CID 97173182
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-(2-amino-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 84715449
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029
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 (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate
CID 53496142
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl (2R)-2-[(1R)-1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 97174920
tert-butyl 2-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]propyl]piperidine-1-carboxylate
CID 103723958

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate (CID 10469921) is tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate is C=CC[C@H](C(=O)OC)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate?
The InChIKey is WDZSMIZTRYQCMT-STQMWFEESA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-9-12(14(18)20-5)13-10-7-8-11-17(13)15(19)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10469921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).