tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate

C16H26BrNO3 — CID 171497850

IUPACtert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate
SMILESC=C/C(=C(/Br)CC)C1(O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26BrNO3/c1-6-12(13(17)7-2)16(20)9-8-10-18(11-16)14(19)21-15(3,4)5/h6,20H,1,7-11H2,2-5H3/b13-12-
InChIKeyJPFXOSOQLLMLGA-SEYXRHQNSA-N
MW360.29 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate

tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 171497850) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate
PubChem CID171497850
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Nametert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate
SMILESC=C/C(=C(/Br)CC)C1(O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26BrNO3/c1-6-12(13(17)7-2)16(20)9-8-10-18(11-16)14(19)21-15(3,4)5/h6,20H,1,7-11H2,2-5H3/b13-12-
InChIKeyJPFXOSOQLLMLGA-SEYXRHQNSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
tert-butyl 3-but-3-enyl-3-hydroxypiperidine-1-carboxylate
CID 71762891
tert-butyl 3-ethenyl-3-methylpiperidine-1-carboxylate
CID 123836479
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
tert-butyl 3-amino-3-propylpiperidine-1-carboxylate
CID 83693042
tert-butyl 3-amino-3-(2-oxopropyl)piperidine-1-carboxylate
CID 115047871
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate (CID 171497850) is tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate is C=C/C(=C(/Br)CC)C1(O)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is JPFXOSOQLLMLGA-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-6-12(13(17)7-2)16(20)9-8-10-18(11-16)14(19)21-15(3,4)5/h6,20H,1,7-11H2,2-5H3/b13-12-.
What are the key properties of tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 360.29 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3Z)-4-bromohexa-1,3-dien-3-yl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 171497850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).