(3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine

C41H85F3N8O2 — CID 161433900

IUPAC(3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine
SMILESCC(C)(C)N1CCC[C@H](N)C1.CC(C)(C)N1C[C@@H](N)C[C@@H](C(F)(F)F)C1.CC(C)(C)N1C[C@@H](N)[C@H](O)[C@@H](C2CC2)C1.C[C@H]1CN(C(C)(C)C)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C12H24N2O.C10H19F3N2.C10H22N2O.C9H20N2/c1-12(2,3)14-6-9(8-4-5-8)11(15)10(13)7-14;1-9(2,3)15-5-7(10(11,12)13)4-8(14)6-15;1-7-5-12(10(2,3)4)6-8(11)9(7)13;1-9(2,3)11-6-4-5-8(10)7-11/h8-11,15H,4-7,13H2,1-3H3;7-8H,4-6,14H2,1-3H3;7-9,13H,5-6,11H2,1-4H3;8H,4-7,10H2,1-3H3/t9-,10-,11-;7-,8+;7-,8+,9+;8-/m1100/s1
InChIKeyVYJQVZVSUGSFPA-PFEAKONMSA-N
MW779.18 g/mol
LogP4.44
Rot. Bonds1

About (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine

(3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine (PubChem CID 161433900) has the molecular formula C41H85F3N8O2 and a molecular weight of 779.18 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine.

Molecular Properties

Compound Name(3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine
PubChem CID161433900
Molecular FormulaC41H85F3N8O2
Molecular Weight779.18 g/mol
Exact Mass778.67
IUPAC Name(3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine
SMILESCC(C)(C)N1CCC[C@H](N)C1.CC(C)(C)N1C[C@@H](N)C[C@@H](C(F)(F)F)C1.CC(C)(C)N1C[C@@H](N)[C@H](O)[C@@H](C2CC2)C1.C[C@H]1CN(C(C)(C)C)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C12H24N2O.C10H19F3N2.C10H22N2O.C9H20N2/c1-12(2,3)14-6-9(8-4-5-8)11(15)10(13)7-14;1-9(2,3)15-5-7(10(11,12)13)4-8(14)6-15;1-7-5-12(10(2,3)4)6-8(11)9(7)13;1-9(2,3)11-6-4-5-8(10)7-11/h8-11,15H,4-7,13H2,1-3H3;7-8H,4-6,14H2,1-3H3;7-9,13H,5-6,11H2,1-4H3;8H,4-7,10H2,1-3H3/t9-,10-,11-;7-,8+;7-,8+,9+;8-/m1100/s1
InChIKeyVYJQVZVSUGSFPA-PFEAKONMSA-N
XLogP4.44
TPSA157.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.18
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine?
The IUPAC name of (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine (CID 161433900) is (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine.
What is the SMILES notation for (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine?
The canonical SMILES for (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine is CC(C)(C)N1CCC[C@H](N)C1.CC(C)(C)N1C[C@@H](N)C[C@@H](C(F)(F)F)C1.CC(C)(C)N1C[C@@H](N)[C@H](O)[C@@H](C2CC2)C1.C[C@H]1CN(C(C)(C)C)C[C@@H](N)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine?
The InChIKey is VYJQVZVSUGSFPA-PFEAKONMSA-N. The full InChI is InChI=1S/C12H24N2O.C10H19F3N2.C10H22N2O.C9H20N2/c1-12(2,3)14-6-9(8-4-5-8)11(15)10(13)7-14;1-9(2,3)15-5-7(10(11,12)13)4-8(14)6-15;1-7-5-12(10(2,3)4)6-8(11)9(7)13;1-9(2,3)11-6-4-5-8(10)7-11/h8-11,15H,4-7,13H2,1-3H3;7-8H,4-6,14H2,1-3H3;7-9,13H,5-6,11H2,1-4H3;8H,4-7,10H2,1-3H3/t9-,10-,11-;7-,8+;7-,8+,9+;8-/m1100/s1.
What are the key properties of (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine?
(3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine has a molecular weight of 779.18 g/mol, XLogP of 4.44, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-amino-1-tert-butyl-5-cyclopropylpiperidin-4-ol;(3R,4R,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-ol;(3S)-1-tert-butylpiperidin-3-amine;(3S,5R)-1-tert-butyl-5-(trifluoromethyl)piperidin-3-amine is sourced from PubChem (CID 161433900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).