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

C35H71N5O4 — CID 158966345

IUPACtert-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
SMILESCC(C)N1[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)N1[C@@H](C)CNC[C@@H]1C.C[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O2.C12H23NO2.C9H20N2/c1-10(2)16-11(3)8-15(9-12(16)4)13(17)18-14(5,6)7;1-9-6-10(2)8-13(7-9)11(14)15-12(3,4)5;1-7(2)11-8(3)5-10-6-9(11)4/h10-12H,8-9H2,1-7H3;9-10H,6-8H2,1-5H3;7-10H,5-6H2,1-4H3/t11-,12-;9-,10-;8-,9-/m010/s1
InChIKeyJNGFSBLGZRSAPZ-AQNTYPBLSA-N
MW625.98 g/mol
LogP6.70
Rot. Bonds2

About 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

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 (PubChem CID 158966345) has the molecular formula C35H71N5O4 and a molecular weight of 625.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158966345
Molecular FormulaC35H71N5O4
Molecular Weight625.98 g/mol
Exact Mass625.55
IUPAC Nametert-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
SMILESCC(C)N1[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)N1[C@@H](C)CNC[C@@H]1C.C[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O2.C12H23NO2.C9H20N2/c1-10(2)16-11(3)8-15(9-12(16)4)13(17)18-14(5,6)7;1-9-6-10(2)8-13(7-9)11(14)15-12(3,4)5;1-7(2)11-8(3)5-10-6-9(11)4/h10-12H,8-9H2,1-7H3;9-10H,6-8H2,1-5H3;7-10H,5-6H2,1-4H3/t11-,12-;9-,10-;8-,9-/m010/s1
InChIKeyJNGFSBLGZRSAPZ-AQNTYPBLSA-N
XLogP6.70
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.98
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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CID 165655223
Tert-butyl 4-(3-(piperazin-1-yl)propyl)piperidine-1-carboxylate
CID 165881318
Ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate
CID 134851747
trans-1-Boc-5-(trifluoromethyl)piperidin-3-amine
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cis-1-Boc-5-(trifluoromethyl)piperidin-3-amine
CID 177808926
1,4-Bis[(1-tert-butoxycarbonyl-4-piperidinyl)methyl]piperazine
CID 18770426
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
(1S,4S)-tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hydrochloride
CID 45789462
tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 45789463
Tert-butyl 4-[4-methyl-1-(propan-2-ylamino)pentan-2-yl]piperazine-1-carboxylate
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Tert-butyl 4-(3-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 59427391

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)N1[C@@H](C)CNC[C@@H]1C.C[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is JNGFSBLGZRSAPZ-AQNTYPBLSA-N. The full InChI is InChI=1S/C14H28N2O2.C12H23NO2.C9H20N2/c1-10(2)16-11(3)8-15(9-12(16)4)13(17)18-14(5,6)7;1-9-6-10(2)8-13(7-9)11(14)15-12(3,4)5;1-7(2)11-8(3)5-10-6-9(11)4/h10-12H,8-9H2,1-7H3;9-10H,6-8H2,1-5H3;7-10H,5-6H2,1-4H3/t11-,12-;9-,10-;8-,9-/m010/s1.
What are the key properties of 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?
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 has a molecular weight of 625.98 g/mol, XLogP of 6.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158966345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).