2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate

C19H32NO2+ — CID 167315273

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate
SMILESCC(C)(OC(=O)C1C2CC3CC(C2)CC1C3)C1CC[NH2+]CC1
InChIInChI=1S/C19H31NO2/c1-19(2,16-3-5-20-6-4-16)22-18(21)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-17,20H,3-11H2,1-2H3/p+1
InChIKeyOMNAVYUVOWMGKQ-UHFFFAOYSA-O
MW306.47 g/mol
LogP2.35
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate

2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate (PubChem CID 167315273) has the molecular formula C19H32NO2+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate
PubChem CID167315273
Molecular FormulaC19H32NO2+
Molecular Weight306.47 g/mol
Exact Mass306.24
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate
SMILESCC(C)(OC(=O)C1C2CC3CC(C2)CC1C3)C1CC[NH2+]CC1
InChIInChI=1S/C19H31NO2/c1-19(2,16-3-5-20-6-4-16)22-18(21)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-17,20H,3-11H2,1-2H3/p+1
InChIKeyOMNAVYUVOWMGKQ-UHFFFAOYSA-O
XLogP2.35
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Piperidin-4-ylpropan-2-yl 4-pentylcyclohexane-1-carboxylate
CID 155075432
2-Piperidin-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate
CID 155075436
Bis(2-piperidin-4-ylpropan-2-yl) adamantane-1,3-dicarboxylate
CID 155075481
2-Piperidin-4-ylpropan-2-yl 4-propan-2-ylcyclohexane-1-carboxylate
CID 155075592
Bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate
CID 155075622
2-Piperidin-4-ylpropan-2-yl 4-propylcyclohexane-1-carboxylate
CID 155075657
2-Piperidin-4-ylpropan-2-yl 4-butylcyclohexane-1-carboxylate
CID 155075658
2-Piperidin-4-ylpropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 155075732
2-Piperidin-4-ylpropan-2-yl 4-hydroxyadamantane-2-carboxylate
CID 155075733
2-Piperidin-4-ylpropan-2-yl 2-(3-hydroxy-1-adamantyl)acetate
CID 155075739
1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate
CID 155075741
2-Piperidin-4-ylpropan-2-yl 4-methylcyclohexane-1-carboxylate
CID 155075796

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate (CID 167315273) is 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate is CC(C)(OC(=O)C1C2CC3CC(C2)CC1C3)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate?
The InChIKey is OMNAVYUVOWMGKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31NO2/c1-19(2,16-3-5-20-6-4-16)22-18(21)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-17,20H,3-11H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate has a molecular weight of 306.47 g/mol, XLogP of 2.35, 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 adamantane-2-carboxylate is sourced from PubChem (CID 167315273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).