methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate

C22H32N4O3 — CID 86937356

IUPACmethyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NC(=O)NC2CC3CCC(C2)N3Cc2ccccc2)C1
InChIInChI=1S/C22H32N4O3/c1-29-22(28)25-11-5-8-17(15-25)23-21(27)24-18-12-19-9-10-20(13-18)26(19)14-16-6-3-2-4-7-16/h2-4,6-7,17-20H,5,8-15H2,1H3,(H2,23,24,27)
InChIKeyVTFHOLPUTHECHV-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.71
Rot. Bonds4

About methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate

methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate (PubChem CID 86937356) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate
PubChem CID86937356
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Namemethyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NC(=O)NC2CC3CCC(C2)N3Cc2ccccc2)C1
InChIInChI=1S/C22H32N4O3/c1-29-22(28)25-11-5-8-17(15-25)23-21(27)24-18-12-19-9-10-20(13-18)26(19)14-16-6-3-2-4-7-16/h2-4,6-7,17-20H,5,8-15H2,1H3,(H2,23,24,27)
InChIKeyVTFHOLPUTHECHV-UHFFFAOYSA-N
XLogP2.71
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]pyrrolidine-1-carboxamide
CID 1461805
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
methyl (3S)-3-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]piperidine-1-carboxylate
CID 95637616
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-cyclopentyloxyacetamide
CID 71876739
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 22057902
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
N-[(3S)-1-[(2R)-1-benzylpyrrolidine-2-carbonyl]piperidin-3-yl]acetamide
CID 97027820

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate (CID 86937356) is methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate is COC(=O)N1CCCC(NC(=O)NC2CC3CCC(C2)N3Cc2ccccc2)C1.
What is the InChIKey of methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate?
The InChIKey is VTFHOLPUTHECHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-29-22(28)25-11-5-8-17(15-25)23-21(27)24-18-12-19-9-10-20(13-18)26(19)14-16-6-3-2-4-7-16/h2-4,6-7,17-20H,5,8-15H2,1H3,(H2,23,24,27).
What are the key properties of methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate?
methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86937356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).