tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate

C17H27NO2 — CID 177197713

IUPACtert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate
SMILESC[C@H]1C=CC(C2CCN(C(=O)OC(C)(C)C)CC2)=CC1
InChIInChI=1S/C17H27NO2/c1-13-5-7-14(8-6-13)15-9-11-18(12-10-15)16(19)20-17(2,3)4/h5,7-8,13,15H,6,9-12H2,1-4H3/t13-/m0/s1
InChIKeyPGGKBBOVWHPHFG-ZDUSSCGKSA-N
MW277.41 g/mol
LogP4.16
Rot. Bonds1

About tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate (PubChem CID 177197713) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate
PubChem CID177197713
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nametert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate
SMILESC[C@H]1C=CC(C2CCN(C(=O)OC(C)(C)C)CC2)=CC1
InChIInChI=1S/C17H27NO2/c1-13-5-7-14(8-6-13)15-9-11-18(12-10-15)16(19)20-17(2,3)4/h5,7-8,13,15H,6,9-12H2,1-4H3/t13-/m0/s1
InChIKeyPGGKBBOVWHPHFG-ZDUSSCGKSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
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tert-butyl 4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidine-1-carboxylate
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tert-butyl 4-(2-amino-6-methylphenyl)piperidine-1-carboxylate
CID 121426164
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
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tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
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CID 118535016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate (CID 177197713) is tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate is C[C@H]1C=CC(C2CCN(C(=O)OC(C)(C)C)CC2)=CC1.
What is the InChIKey of tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate?
The InChIKey is PGGKBBOVWHPHFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13-5-7-14(8-6-13)15-9-11-18(12-10-15)16(19)20-17(2,3)4/h5,7-8,13,15H,6,9-12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate has a molecular weight of 277.41 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177197713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).