tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate

C17H29NO3 — CID 143873848

IUPACtert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESC=CC(=C)C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO3/c1-6-14(2)17(8-7-13-19)9-11-18(12-10-17)15(20)21-16(3,4)5/h6,19H,1-2,7-13H2,3-5H3
InChIKeyJIBQGLWLLMNCKZ-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate

tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate (PubChem CID 143873848) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate
PubChem CID143873848
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESC=CC(=C)C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO3/c1-6-14(2)17(8-7-13-19)9-11-18(12-10-17)15(20)21-16(3,4)5/h6,19H,1-2,7-13H2,3-5H3
InChIKeyJIBQGLWLLMNCKZ-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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 4-ethenyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 147743570
t-Butyl 3-allyl-4-hydroxypiperidine-1-carboxylate
CID 59827061
t-Butyl (3r,4s)-3-allyl-4-hydroxypiperidine-1-carboxylate
CID 129759630
4-(Hydroxymethyl)-4-(2-methylprop-2-enyl)piperidine-1-carboxylic acid
CID 21955136
Tert-butyl 4-(hydroxymethyl)-4-(prop-2-en-1-yl)piperidine-1-carboxylate
CID 23282915
1,1-Dimethylethyl 4-(hydroxymethyl)-4-(3-methyl-2-buten-1-yl)-1-piperidinecarboxylate
CID 60088785
1-(1,1-Dimethylethyl) 4-(Hydroxymethyl)-4-(2-methyl-2-propenyl)-1-piperidinecarboxylate
CID 69557602
Tert-butyl 3-allyl-3-methyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69907778
tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate
CID 91183622
Tert-butyl 4-(but-3-en-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 117603750
4-But-3-enyl-4-(hydroxymethyl)piperidine-1-carboxylic acid
CID 117604204
Tert-butyl 4-(1-hydroxyhex-5-en-1-yl)piperidine-1-carboxylate
CID 117679720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate (CID 143873848) is tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate is C=CC(=C)C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate?
The InChIKey is JIBQGLWLLMNCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-6-14(2)17(8-7-13-19)9-11-18(12-10-17)15(20)21-16(3,4)5/h6,19H,1-2,7-13H2,3-5H3.
What are the key properties of tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate?
tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-buta-1,3-dien-2-yl-4-(3-hydroxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 143873848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).