tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate

C17H31NO3 — CID 107010042

IUPACtert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate
SMILESC=CCCCCCC1CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C17H31NO3/c1-5-6-7-8-9-10-14-13-18(12-11-15(14)19)16(20)21-17(2,3)4/h5,14-15,19H,1,6-13H2,2-4H3
InChIKeyGUWSXCRMZLCINB-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate

tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate (PubChem CID 107010042) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate
PubChem CID107010042
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate
SMILESC=CCCCCCC1CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C17H31NO3/c1-5-6-7-8-9-10-14-13-18(12-11-15(14)19)16(20)21-17(2,3)4/h5,14-15,19H,1,6-13H2,2-4H3
InChIKeyGUWSXCRMZLCINB-UHFFFAOYSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

t-Butyl 3-allyl-4-hydroxypiperidine-1-carboxylate
CID 59827061
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
t-Butyl (3r,4s)-3-allyl-4-hydroxypiperidine-1-carboxylate
CID 129759630
t-Butyl (3r,4s)-3-(cyclohex-2-en-1-yl)-4-hydroxypiperidine-1-carboxylate
CID 129759726
tert-butyl 4-[(1R)-1-hydroxybut-3-enyl]piperidine-1-carboxylate
CID 146167468
tert-butyl 4-[(1R,2S)-1-hydroxy-2-methylbut-3-enyl]piperidine-1-carboxylate
CID 164669586
tert-butyl N-[(1R)-1-[4-(hydroxymethyl)cyclohexyl]but-3-enyl]-N-methylcarbamate
CID 69868459
tert-butyl N-[(1S)-1-[4-(hydroxymethyl)cyclohexyl]but-3-enyl]-N-methylcarbamate
CID 69868460
Tert-butyl 2-prop-2-enyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69907511
ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate
CID 70119511
tert-butyl N-[1-[4-(hydroxymethyl)cyclohexyl]but-3-enyl]-N-methylcarbamate
CID 77733536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate (CID 107010042) is tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate is C=CCCCCCC1CN(C(=O)OC(C)(C)C)CCC1O.
What is the InChIKey of tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate?
The InChIKey is GUWSXCRMZLCINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-5-6-7-8-9-10-14-13-18(12-11-15(14)19)16(20)21-17(2,3)4/h5,14-15,19H,1,6-13H2,2-4H3.
What are the key properties of tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate?
tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hept-6-enyl-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 107010042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).