tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate

C16H25NO3 — CID 176580106

IUPACtert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2=CCCC(O)=C2)C1
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(19)17-9-5-7-13(11-17)12-6-4-8-14(18)10-12/h6,10,13,18H,4-5,7-9,11H2,1-3H3
InChIKeyZSMNVOKHSSCWNU-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.80
Rot. Bonds1

About tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate

tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate (PubChem CID 176580106) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate
PubChem CID176580106
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2=CCCC(O)=C2)C1
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(19)17-9-5-7-13(11-17)12-6-4-8-14(18)10-12/h6,10,13,18H,4-5,7-9,11H2,1-3H3
InChIKeyZSMNVOKHSSCWNU-UHFFFAOYSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57440165
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
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CID 124523424
zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
CID 152945495
tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate
CID 162467774
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl 3-(5-amino-4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 70845509
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate;iodozinc(1+)
CID 134128822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate (CID 176580106) is tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C2=CCCC(O)=C2)C1.
What is the InChIKey of tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate?
The InChIKey is ZSMNVOKHSSCWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)20-15(19)17-9-5-7-13(11-17)12-6-4-8-14(18)10-12/h6,10,13,18H,4-5,7-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate?
tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-hydroxycyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 176580106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).