tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate

C17H29NO3 — CID 10661564

IUPACtert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate
SMILESC=C/C=C/CCCC1CCCN(C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C17H29NO3/c1-5-6-7-8-9-11-14-12-10-13-18(15(14)19)16(20)21-17(2,3)4/h5-7,14-15,19H,1,8-13H2,2-4H3/b7-6+
InChIKeyRFTSCAXNYGAQCN-VOTSOKGWSA-N
MW295.42 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate

tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate (PubChem CID 10661564) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate
PubChem CID10661564
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate
SMILESC=C/C=C/CCCC1CCCN(C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C17H29NO3/c1-5-6-7-8-9-11-14-12-10-13-18(15(14)19)16(20)21-17(2,3)4/h5-7,14-15,19H,1,8-13H2,2-4H3/b7-6+
InChIKeyRFTSCAXNYGAQCN-VOTSOKGWSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-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

Tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate
CID 123757991
tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate
CID 129065713
tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate
CID 146633424
t-Butyl (3r,4s)-3-(cyclohex-2-en-1-yl)-4-hydroxypiperidine-1-carboxylate
CID 129759726
(3R,4S)-4-(2-hydroxy-ethyl)-3-vinyl-piperidine-1-carboxylic acid tert-butyl ester
CID 11265318
Tert-butyl 3-ethenyl-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 68564947
Butyl 3-but-3-enyl-4-(2-hydroxy-2-methylpropyl)piperidine-1-carboxylate
CID 89027676
tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate
CID 91183622
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-(1-hydroxyhex-5-en-1-yl)piperidine-1-carboxylate
CID 117679720
Tert-butyl 4-cyclohexa-1,3-dien-1-yl-4-(1-hydroxyethyl)piperidine-1-carboxylate
CID 117950643
Tert-butyl 4-cyclohexa-1,3-dien-1-yl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 117950649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate (CID 10661564) is tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate is C=C/C=C/CCCC1CCCN(C(=O)OC(C)(C)C)C1O.
What is the InChIKey of tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate?
The InChIKey is RFTSCAXNYGAQCN-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-6-7-8-9-11-14-12-10-13-18(15(14)19)16(20)21-17(2,3)4/h5-7,14-15,19H,1,8-13H2,2-4H3/b7-6+.
What are the key properties of tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate?
tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 10661564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).