tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine

C40H78N6O4 — CID 160639884

IUPACtert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine
SMILESC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.C[C@@H]1CCCNC1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCC1.C[C@H]1CNCCN1C1CCC1
InChIInChI=1S/C14H26N2O2.C11H21NO2.C9H18N2.C6H13N/c1-11-10-15(13(17)18-14(2,3)4)8-9-16(11)12-6-5-7-12;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-8-7-10-5-6-11(8)9-3-2-4-9;1-6-3-2-4-7-5-6/h11-12H,5-10H2,1-4H3;9H,5-8H2,1-4H3;8-10H,2-7H2,1H3;6-7H,2-5H2,1H3/t11-;9-;8-;6-/m0101/s1
InChIKeyRJAOQVLEZNIOLW-LMNMKANTSA-N
MW707.10 g/mol
LogP6.97
Rot. Bonds2

About tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine

tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine (PubChem CID 160639884) has the molecular formula C40H78N6O4 and a molecular weight of 707.10 g/mol. Its IUPAC name is tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine.

Molecular Properties

Compound Nametert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine
PubChem CID160639884
Molecular FormulaC40H78N6O4
Molecular Weight707.10 g/mol
Exact Mass706.61
IUPAC Nametert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine
SMILESC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.C[C@@H]1CCCNC1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCC1.C[C@H]1CNCCN1C1CCC1
InChIInChI=1S/C14H26N2O2.C11H21NO2.C9H18N2.C6H13N/c1-11-10-15(13(17)18-14(2,3)4)8-9-16(11)12-6-5-7-12;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-8-7-10-5-6-11(8)9-3-2-4-9;1-6-3-2-4-7-5-6/h11-12H,5-10H2,1-4H3;9H,5-8H2,1-4H3;8-10H,2-7H2,1H3;6-7H,2-5H2,1H3/t11-;9-;8-;6-/m0101/s1
InChIKeyRJAOQVLEZNIOLW-LMNMKANTSA-N
XLogP6.97
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.10
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

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CID 157284720
tert-butyl (2R)-4-cyclobutyl-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-cyclobutyl-3-methylpiperazine
CID 157733763
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;methane;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157734607
bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
CID 158040858
tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine
CID 158806682
tert-butyl (3R,5R)-3,5-dimethylpiperidine-1-carboxylate;tert-butyl (3S,5S)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(2S,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
CID 158966345
tert-butyl 4-cyclobutyl-3,3-dimethylpiperazine-1-carboxylate;tert-butyl (3R)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;1-cyclobutyl-2,2-dimethylpiperazine;(2R)-1-cyclobutyl-2-methylpiperazine;methane;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine
CID 159177087
Tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride
CID 159432705
tert-butyl 4-cyclobutyl-3,3-dimethylpiperazine-1-carboxylate;tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;1-cyclobutyl-2,2-dimethylpiperazine;(2S)-1-cyclobutyl-2-methylpiperazine;(2R)-1-cyclobutyl-2-methylpiperazine;(2S)-2-methylpiperazine;(2R)-2-methylpiperazine
CID 160839393
Tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine
CID 161439840
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CID 161464387
tert-butyl 4-cyclobutyl-3,3-dimethylpiperazine-1-carboxylate;tert-butyl (3R)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;1-cyclobutyl-2,2-dimethylpiperazine;(2R)-1-cyclobutyl-2-methylpiperazine;(3S)-3-methylpiperidine
CID 161537530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine?
The IUPAC name of tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine (CID 160639884) is tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine.
What is the SMILES notation for tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine?
The canonical SMILES for tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine is C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.C[C@@H]1CCCNC1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCC1.C[C@H]1CNCCN1C1CCC1.
What is the InChIKey of tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine?
The InChIKey is RJAOQVLEZNIOLW-LMNMKANTSA-N. The full InChI is InChI=1S/C14H26N2O2.C11H21NO2.C9H18N2.C6H13N/c1-11-10-15(13(17)18-14(2,3)4)8-9-16(11)12-6-5-7-12;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-8-7-10-5-6-11(8)9-3-2-4-9;1-6-3-2-4-7-5-6/h11-12H,5-10H2,1-4H3;9H,5-8H2,1-4H3;8-10H,2-7H2,1H3;6-7H,2-5H2,1H3/t11-;9-;8-;6-/m0101/s1.
What are the key properties of tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine?
tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine has a molecular weight of 707.10 g/mol, XLogP of 6.97, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine is sourced from PubChem (CID 160639884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).