tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine

C25H52N4O4 — CID 157198301

IUPACtert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine
SMILESCN.CN[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C12H24N2O2.C12H23NO2.CH5N/c1-9-8-10(13-5)6-7-14(9)11(15)16-12(2,3)4;1-9-6-7-13(10(2)8-9)11(14)15-12(3,4)5;1-2/h9-10,13H,6-8H2,1-5H3;9-10H,6-8H2,1-5H3;2H2,1H3/t9-,10-;9-,10+;/m10./s1
InChIKeyAQMSAOQDGYWCSH-FYPCRCBMSA-N
MW472.72 g/mol
LogP4.61
Rot. Bonds1

About tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine

tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine (PubChem CID 157198301) has the molecular formula C25H52N4O4 and a molecular weight of 472.72 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine
PubChem CID157198301
Molecular FormulaC25H52N4O4
Molecular Weight472.72 g/mol
Exact Mass472.40
IUPAC Nametert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine
SMILESCN.CN[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C12H24N2O2.C12H23NO2.CH5N/c1-9-8-10(13-5)6-7-14(9)11(15)16-12(2,3)4;1-9-6-7-13(10(2)8-9)11(14)15-12(3,4)5;1-2/h9-10,13H,6-8H2,1-5H3;9-10H,6-8H2,1-5H3;2H2,1H3/t9-,10-;9-,10+;/m10./s1
InChIKeyAQMSAOQDGYWCSH-FYPCRCBMSA-N
XLogP4.61
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.72
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[(1-tert-butoxycarbonyl-4-piperidyl)carbamoylamino]piperidine-1-carboxylate
CID 392872
4,4'-Bipiperidine, 1-boc protected
CID 11747599
Tert-butyl (4,4'-bipiperidine)-1-carboxylate hydrochloride
CID 19349778
Tert-butyl 2-(piperidin-3-yl)piperidine-1-carboxylate
CID 19691271
Tert-butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate hydrochloride
CID 25212672
tert-Butyl 1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 25216345
Tert-butyl 3-(1-aminoethyl)piperidine-1-carboxylate
CID 47002429
Tert-butyl decahydro-1,6-naphthyridine-6-carboxylate
CID 49761053
4-Piperidin-4-ylmethyl-piperidine-1-carboxylic acid t-butyl ester
CID 49761197
Tert-butyl 4-[2-(piperidin-4-yl)ethyl]piperidine-1-carboxylate hydrochloride
CID 57421848
Tert-butyl 4-amino-3-ethylpiperidine-1-carboxylate
CID 68291151
Tert-butyl 4-(2-aminopropyl)-1-piperidinecarboxylate
CID 70645474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine?
The IUPAC name of tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine (CID 157198301) is tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine.
What is the SMILES notation for tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine?
The canonical SMILES for tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine is CN.CN[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine?
The InChIKey is AQMSAOQDGYWCSH-FYPCRCBMSA-N. The full InChI is InChI=1S/C12H24N2O2.C12H23NO2.CH5N/c1-9-8-10(13-5)6-7-14(9)11(15)16-12(2,3)4;1-9-6-7-13(10(2)8-9)11(14)15-12(3,4)5;1-2/h9-10,13H,6-8H2,1-5H3;9-10H,6-8H2,1-5H3;2H2,1H3/t9-,10-;9-,10+;/m10./s1.
What are the key properties of tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine?
tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine has a molecular weight of 472.72 g/mol, XLogP of 4.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine is sourced from PubChem (CID 157198301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).