tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate

C21H37N3O3 — CID 168726926

IUPACtert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)C12CCC(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)(CC1)CC2
InChIInChI=1S/C21H37N3O3/c1-16(2)20-6-9-21(10-7-20,11-8-20)22-17(25)23-12-14-24(15-13-23)18(26)27-19(3,4)5/h16H,6-15H2,1-5H3,(H,22,25)
InChIKeyRTRHMLMSCLAKJB-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 168726926) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate
PubChem CID168726926
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Nametert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)C12CCC(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)(CC1)CC2
InChIInChI=1S/C21H37N3O3/c1-16(2)20-6-9-21(10-7-20,11-8-20)22-17(25)23-12-14-24(15-13-23)18(26)27-19(3,4)5/h16H,6-15H2,1-5H3,(H,22,25)
InChIKeyRTRHMLMSCLAKJB-UHFFFAOYSA-N
XLogP4.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 44549256
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463
tert-butyl 4-(1-methoxy-3-methyl-1-oxobutan-2-yl)piperazine-1-carboxylate
CID 102205627
tert-butyl 4-ethynyl-4-propan-2-yloxypiperidine-1-carboxylate
CID 169312122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate (CID 168726926) is tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate is CC(C)C12CCC(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)(CC1)CC2.
What is the InChIKey of tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is RTRHMLMSCLAKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-16(2)20-6-9-21(10-7-20,11-8-20)22-17(25)23-12-14-24(15-13-23)18(26)27-19(3,4)5/h16H,6-15H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 379.55 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 168726926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).