(2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine

C15H28N2O — CID 176612713

IUPAC(2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
SMILESC#C[C@]1(NC)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC
InChIInChI=1S/C15H28N2O/c1-8-15(17-7)13(16-6)12(9-10(2)3)18-14(15)11(4)5/h1,10-14,16-17H,9H2,2-7H3/t12-,13+,14+,15-/m1/s1
InChIKeyAEEHKGJXIWWJME-CBBWQLFWSA-N
MW252.40 g/mol
LogP1.64
Rot. Bonds5

About (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine

(2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine (PubChem CID 176612713) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
PubChem CID176612713
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
SMILESC#C[C@]1(NC)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC
InChIInChI=1S/C15H28N2O/c1-8-15(17-7)13(16-6)12(9-10(2)3)18-14(15)11(4)5/h1,10-14,16-17H,9H2,2-7H3/t12-,13+,14+,15-/m1/s1
InChIKeyAEEHKGJXIWWJME-CBBWQLFWSA-N
XLogP1.64
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The IUPAC name of (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine (CID 176612713) is (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine.
What is the SMILES notation for (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The canonical SMILES for (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine is C#C[C@]1(NC)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC.
What is the InChIKey of (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The InChIKey is AEEHKGJXIWWJME-CBBWQLFWSA-N. The full InChI is InChI=1S/C15H28N2O/c1-8-15(17-7)13(16-6)12(9-10(2)3)18-14(15)11(4)5/h1,10-14,16-17H,9H2,2-7H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
(2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine has a molecular weight of 252.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3-ethynyl-3-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine is sourced from PubChem (CID 176612713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).