tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate

C17H27NO3 — CID 164586113

IUPACtert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate
SMILESC=C/C=C(\C(=C)C)[C@@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-7-8-14(12(2)3)15-11-13(19)9-10-18(15)16(20)21-17(4,5)6/h7-8,13,15,19H,1-2,9-11H2,3-6H3/b14-8+/t13-,15-/m0/s1
InChIKeyVUTIBUWNXMJSHR-LNLKOLKKSA-N
MW293.41 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate (PubChem CID 164586113) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate
PubChem CID164586113
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate
SMILESC=C/C=C(\C(=C)C)[C@@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-7-8-14(12(2)3)15-11-13(19)9-10-18(15)16(20)21-17(4,5)6/h7-8,13,15,19H,1-2,9-11H2,3-6H3/b14-8+/t13-,15-/m0/s1
InChIKeyVUTIBUWNXMJSHR-LNLKOLKKSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate
CID 89022359
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tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate
CID 145406328
tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 11323900
tert-butyl (2R,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 15286430
tert-butyl (2S)-2-[(2R)-2-hydroxy-4-methylpent-4-enyl]piperidine-1-carboxylate
CID 102286864
tert-butyl (2S)-2-[(2S)-2-hydroxy-4-methylpent-4-enyl]piperidine-1-carboxylate
CID 102286865
methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate
CID 102311325
N-(t-Butyloxycarbonyl)-2-[(2E)-1-hydroxy-2-nonenyl]piperidine
CID 132427773
3-(3-Ethenylhexa-3,5-dien-2-yl)-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one
CID 91264604
Tert-butyl 4-hydroxy-2-prop-2-enylpiperidine-1-carboxylate
CID 141008423
tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992974

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate (CID 164586113) is tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate is C=C/C=C(\C(=C)C)[C@@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate?
The InChIKey is VUTIBUWNXMJSHR-LNLKOLKKSA-N. The full InChI is InChI=1S/C17H27NO3/c1-7-8-14(12(2)3)15-11-13(19)9-10-18(15)16(20)21-17(4,5)6/h7-8,13,15,19H,1-2,9-11H2,3-6H3/b14-8+/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164586113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).