tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one

C26H45N3O4 — CID 162256448

IUPACtert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one
SMILESCC(C)(C)OC(=O)N1CC(=O)N[C@H](C2CCCCC2)C1.O=C1CCC[C@@H](C2CCCCC2)N1
InChIInChI=1S/C15H26N2O3.C11H19NO/c1-15(2,3)20-14(19)17-9-12(16-13(18)10-17)11-7-5-4-6-8-11;13-11-8-4-7-10(12-11)9-5-2-1-3-6-9/h11-12H,4-10H2,1-3H3,(H,16,18);9-10H,1-8H2,(H,12,13)/t12-;10-/m00/s1
InChIKeyZYQRXPBSOQUYTF-PYHFHJASSA-N
MW463.66 g/mol
LogP4.54
Rot. Bonds2

About tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one

tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one (PubChem CID 162256448) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one
PubChem CID162256448
Molecular FormulaC26H45N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Nametert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one
SMILESCC(C)(C)OC(=O)N1CC(=O)N[C@H](C2CCCCC2)C1.O=C1CCC[C@@H](C2CCCCC2)N1
InChIInChI=1S/C15H26N2O3.C11H19NO/c1-15(2,3)20-14(19)17-9-12(16-13(18)10-17)11-7-5-4-6-8-11;13-11-8-4-7-10(12-11)9-5-2-1-3-6-9/h11-12H,4-10H2,1-3H3,(H,16,18);9-10H,1-8H2,(H,12,13)/t12-;10-/m00/s1
InChIKeyZYQRXPBSOQUYTF-PYHFHJASSA-N
XLogP4.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

{2-Methyl-1-[(R)-3-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-2-aza-bicyclo[2.2.2]octane-2-carbonyl]-propyl}-carbamic acid tert-butyl ester
CID 73347230
tert-Butyl (2S,3R)-3-amino-6-oxo-[2,4'-bipiperidine]-1'-carboxylate
CID 100618419
Rel-tert-butyl (2R,3S)-3-amino-6-oxo-[2,4'-bipiperidine]-1'-carboxylate
CID 100618439
tert-butyl (1S,3S,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 168183308
tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 175856047
tert-butyl (3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 10501498
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate
CID 10696905
Tert-butyl 3-[[1-(adamantane-1-carbonyl)piperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 45910865
tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 21060569
1-(N-Boc-beta-cyclohexyl-D-alanyl)-4-(1-methylpiperidin-4-yl)piperidine
CID 21060570
4-[5-(4-Ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid
CID 23448126
tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
CID 46855645

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one?
The IUPAC name of tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one (CID 162256448) is tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one.
What is the SMILES notation for tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one?
The canonical SMILES for tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one is CC(C)(C)OC(=O)N1CC(=O)N[C@H](C2CCCCC2)C1.O=C1CCC[C@@H](C2CCCCC2)N1.
What is the InChIKey of tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one?
The InChIKey is ZYQRXPBSOQUYTF-PYHFHJASSA-N. The full InChI is InChI=1S/C15H26N2O3.C11H19NO/c1-15(2,3)20-14(19)17-9-12(16-13(18)10-17)11-7-5-4-6-8-11;13-11-8-4-7-10(12-11)9-5-2-1-3-6-9/h11-12H,4-10H2,1-3H3,(H,16,18);9-10H,1-8H2,(H,12,13)/t12-;10-/m00/s1.
What are the key properties of tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one?
tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one has a molecular weight of 463.66 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one is sourced from PubChem (CID 162256448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).