2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate

C19H36NO2+ — CID 167314636

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OC(C)(C)C2CC[NH2+]CC2)CC1
InChIInChI=1S/C19H35NO2/c1-18(2,3)15-8-6-14(7-9-15)17(21)22-19(4,5)16-10-12-20-13-11-16/h14-16,20H,6-13H2,1-5H3/p+1
InChIKeyUQFAWXPXVZFABA-UHFFFAOYSA-O
MW310.50 g/mol
LogP3.13
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate

2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 167314636) has the molecular formula C19H36NO2+ and a molecular weight of 310.50 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate
PubChem CID167314636
Molecular FormulaC19H36NO2+
Molecular Weight310.50 g/mol
Exact Mass310.27
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OC(C)(C)C2CC[NH2+]CC2)CC1
InChIInChI=1S/C19H35NO2/c1-18(2,3)15-8-6-14(7-9-15)17(21)22-19(4,5)16-10-12-20-13-11-16/h14-16,20H,6-13H2,1-5H3/p+1
InChIKeyUQFAWXPXVZFABA-UHFFFAOYSA-O
XLogP3.13
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
CID 167315508
2-piperidin-1-ium-4-ylpropan-2-yl cyclohex-3-ene-1-carboxylate
CID 167314935
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate
CID 167314873
bis(2-piperidin-4-ylpropan-2-yl) cyclohexane-1,4-dicarboxylate
CID 155075621
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate
CID 167316028
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041
tert-butyl cyclopropanecarboxylate
CID 157212632

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate (CID 167314636) is 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate is CC(C)(C)C1CCC(C(=O)OC(C)(C)C2CC[NH2+]CC2)CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is UQFAWXPXVZFABA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H35NO2/c1-18(2,3)15-8-6-14(7-9-15)17(21)22-19(4,5)16-10-12-20-13-11-16/h14-16,20H,6-13H2,1-5H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 310.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 167314636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).