tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

C22H39N3O3 — CID 174199243

IUPACtert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)C3CCCCC3)CC2)CC1
InChIInChI=1S/C22H39N3O3/c1-22(2,3)28-21(27)25-11-9-18(10-12-25)17-23-13-15-24(16-14-23)20(26)19-7-5-4-6-8-19/h18-19H,4-17H2,1-3H3
InChIKeyGNQOWJXXDISDEY-UHFFFAOYSA-N
MW393.57 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 174199243) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID174199243
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Nametert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)C3CCCCC3)CC2)CC1
InChIInChI=1S/C22H39N3O3/c1-22(2,3)28-21(27)25-11-9-18(10-12-25)17-23-13-15-24(16-14-23)20(26)19-7-5-4-6-8-19/h18-19H,4-17H2,1-3H3
InChIKeyGNQOWJXXDISDEY-UHFFFAOYSA-N
XLogP3.36
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
tert-butyl 4-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 110629364
tert-butyl (3R)-3-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate;cyclopentane;1-(cyclopentylmethyl)pyrrolidine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 158915404
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 155218615
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55461699
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919227
tert-butyl 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 111113950
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 174199243) is tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)C3CCCCC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GNQOWJXXDISDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-22(2,3)28-21(27)25-11-9-18(10-12-25)17-23-13-15-24(16-14-23)20(26)19-7-5-4-6-8-19/h18-19H,4-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 393.57 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174199243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).