tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate

C22H35NO3 — CID 172561905

IUPACtert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H35NO3/c1-21(2,3)26-20(25)23-6-4-18(5-7-23)19(24)14-22-11-15-8-16(12-22)10-17(9-15)13-22/h15-18H,4-14H2,1-3H3
InChIKeyQZYUYVBXRWWARB-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate

tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate (PubChem CID 172561905) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate
PubChem CID172561905
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nametert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H35NO3/c1-21(2,3)26-20(25)23-6-4-18(5-7-23)19(24)14-22-11-15-8-16(12-22)10-17(9-15)13-22/h15-18H,4-14H2,1-3H3
InChIKeyQZYUYVBXRWWARB-UHFFFAOYSA-N
XLogP4.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate
CID 88950095
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
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tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-[2-(methylamino)propan-2-yl]piperidine-1-carboxylate
CID 84708894
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxylate
CID 59560785
3-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 119030188
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate (CID 172561905) is tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate?
The InChIKey is QZYUYVBXRWWARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-21(2,3)26-20(25)23-6-4-18(5-7-23)19(24)14-22-11-15-8-16(12-22)10-17(9-15)13-22/h15-18H,4-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate has a molecular weight of 361.53 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-adamantyl)acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 172561905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).