tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane

C33H54N6O4 — CID 157298698

IUPACtert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane
SMILESC.Cc1ncccc1[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N.Cc1ncccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N
InChIInChI=1S/2C16H25N3O2.CH4/c2*1-11-12(6-5-8-18-11)13-10-19(9-7-14(13)17)15(20)21-16(2,3)4;/h2*5-6,8,13-14H,7,9-10,17H2,1-4H3;1H4/t2*13-,14+;/m10./s1
InChIKeyBBQHUBZUGNIULF-LFCNTUALSA-N
MW598.83 g/mol
LogP5.52
Rot. Bonds2

About tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane

tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane (PubChem CID 157298698) has the molecular formula C33H54N6O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane
PubChem CID157298698
Molecular FormulaC33H54N6O4
Molecular Weight598.83 g/mol
Exact Mass598.42
IUPAC Nametert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane
SMILESC.Cc1ncccc1[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N.Cc1ncccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N
InChIInChI=1S/2C16H25N3O2.CH4/c2*1-11-12(6-5-8-18-11)13-10-19(9-7-14(13)17)15(20)21-16(2,3)4;/h2*5-6,8,13-14H,7,9-10,17H2,1-4H3;1H4/t2*13-,14+;/m10./s1
InChIKeyBBQHUBZUGNIULF-LFCNTUALSA-N
XLogP5.52
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane with MolForge

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Launch Full Analysis

Related Compounds

Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-phenylpyridin-3-yl)cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453565
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-(4-fluorophenyl) pyridin-3-yl)cyclopropyl)amino) methyl)piperidine-1-carboxylate
CID 130453608
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-(3-(trifluoro-methyl)phenyl)pyridin-3-yl) cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453609
Tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56665593
US10030012, Example 70
CID 78318315
US10030012, Example 77
CID 78318384
1-Boc-4-[(pyridin-3-ylmethyl)amino]piperidine
CID 2761049
Tert-butyl 3-(pyridin-3-yl)piperazine-1-carboxylate
CID 4990080
Tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 154714537
US10030012, Example 46
CID 78318145
Tert-butyl 4-(2-(3-methylpyridin-2-yl)benzyl)piperidine-1-carboxylate
CID 170633546
Tert-butyl 4-(3-methyl-2-(pyridin-2-yl)phenyl)piperidine-1-carboxylate
CID 170633547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane (CID 157298698) is tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane is C.Cc1ncccc1[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N.Cc1ncccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N.
What is the InChIKey of tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane?
The InChIKey is BBQHUBZUGNIULF-LFCNTUALSA-N. The full InChI is InChI=1S/2C16H25N3O2.CH4/c2*1-11-12(6-5-8-18-11)13-10-19(9-7-14(13)17)15(20)21-16(2,3)4;/h2*5-6,8,13-14H,7,9-10,17H2,1-4H3;1H4/t2*13-,14+;/m10./s1.
What are the key properties of tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane?
tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane has a molecular weight of 598.83 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 157298698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).