tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate

C22H32N4O2 — CID 71134895

IUPACtert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(C#N)CCCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C22H32N4O2/c1-21(2,3)28-20(27)25-12-14-26(15-13-25)22(17-23)10-7-11-24(18-22)16-19-8-5-4-6-9-19/h4-6,8-9H,7,10-16,18H2,1-3H3
InChIKeyQNFCJKFDVLFSRY-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate

tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate (PubChem CID 71134895) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate
PubChem CID71134895
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Nametert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(C#N)CCCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C22H32N4O2/c1-21(2,3)28-20(27)25-12-14-26(15-13-25)22(17-23)10-7-11-24(18-22)16-19-8-5-4-6-9-19/h4-6,8-9H,7,10-16,18H2,1-3H3
InChIKeyQNFCJKFDVLFSRY-UHFFFAOYSA-N
XLogP3.10
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 162093715
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate (CID 71134895) is tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2(C#N)CCCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate?
The InChIKey is QNFCJKFDVLFSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-21(2,3)28-20(27)25-12-14-26(15-13-25)22(17-23)10-7-11-24(18-22)16-19-8-5-4-6-9-19/h4-6,8-9H,7,10-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 71134895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).