2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate

C22H35INO4+ — CID 162508345

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
SMILESCC(I)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C1CC[NH2+]CC1)(C3)C2
InChIInChI=1S/C22H34INO4/c1-14(23)18(25)27-22-11-15-8-16(12-22)10-21(9-15,13-22)19(26)28-20(2,3)17-4-6-24-7-5-17/h14-17,24H,4-13H2,1-3H3/p+1
InChIKeyWAMDTWHLUZIBOS-UHFFFAOYSA-O
MW504.43 g/mol
LogP2.99
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate

2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate (PubChem CID 162508345) has the molecular formula C22H35INO4+ and a molecular weight of 504.43 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
PubChem CID162508345
Molecular FormulaC22H35INO4+
Molecular Weight504.43 g/mol
Exact Mass504.16
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
SMILESCC(I)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C1CC[NH2+]CC1)(C3)C2
InChIInChI=1S/C22H34INO4/c1-14(23)18(25)27-22-11-15-8-16(12-22)10-21(9-15,13-22)19(26)28-20(2,3)17-4-6-24-7-5-17/h14-17,24H,4-13H2,1-3H3/p+1
InChIKeyWAMDTWHLUZIBOS-UHFFFAOYSA-O
XLogP2.99
TPSA69.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate
CID 90349117
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442
(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
CID 162508248
2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate
CID 162508134
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-methylpentanoate
CID 167315060
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate
CID 163871504
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate (CID 162508345) is 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate is CC(I)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C1CC[NH2+]CC1)(C3)C2.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate?
The InChIKey is WAMDTWHLUZIBOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34INO4/c1-14(23)18(25)27-22-11-15-8-16(12-22)10-21(9-15,13-22)19(26)28-20(2,3)17-4-6-24-7-5-17/h14-17,24H,4-13H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate has a molecular weight of 504.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 3-(2-iodopropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 162508345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).