tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate

C17H27NO3 — CID 175629658

IUPACtert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate
SMILESC=C(/C=C\C=C/C)[C@@H]1CC(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-6-7-8-9-13(2)15-12-14(19)10-11-18(15)16(20)21-17(3,4)5/h6-9,14-15,19H,2,10-12H2,1,3-5H3/b7-6-,9-8-/t14?,15-/m0/s1
InChIKeyFJBKIUHJIHQHDS-OADWEJJISA-N
MW293.41 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 175629658) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate
PubChem CID175629658
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate
SMILESC=C(/C=C\C=C/C)[C@@H]1CC(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-6-7-8-9-13(2)15-12-14(19)10-11-18(15)16(20)21-17(3,4)5/h6-9,14-15,19H,2,10-12H2,1,3-5H3/b7-6-,9-8-/t14?,15-/m0/s1
InChIKeyFJBKIUHJIHQHDS-OADWEJJISA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate (CID 175629658) is tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate is C=C(/C=C\C=C/C)[C@@H]1CC(O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FJBKIUHJIHQHDS-OADWEJJISA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-7-8-9-13(2)15-12-14(19)10-11-18(15)16(20)21-17(3,4)5/h6-9,14-15,19H,2,10-12H2,1,3-5H3/b7-6-,9-8-/t14?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-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)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 175629658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).