tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate

C22H33N3O3 — CID 70933972

IUPACtert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H33N3O3/c1-20(2,3)28-19(27)25-6-4-22(14-23,5-7-25)24-18(26)21-11-15-8-16(12-21)10-17(9-15)13-21/h15-17H,4-13H2,1-3H3,(H,24,26)
InChIKeyNQERNFRODIDHIP-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.61
Rot. Bonds2

About tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate

tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate (PubChem CID 70933972) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate
PubChem CID70933972
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H33N3O3/c1-20(2,3)28-19(27)25-6-4-22(14-23,5-7-25)24-18(26)21-11-15-8-16(12-21)10-17(9-15)13-21/h15-17H,4-13H2,1-3H3,(H,24,26)
InChIKeyNQERNFRODIDHIP-UHFFFAOYSA-N
XLogP3.61
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl 4-cyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
CID 77230546
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22063243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate (CID 70933972) is tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate?
The InChIKey is NQERNFRODIDHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-20(2,3)28-19(27)25-6-4-22(14-23,5-7-25)24-18(26)21-11-15-8-16(12-21)10-17(9-15)13-21/h15-17H,4-13H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate?
tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 70933972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).