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

C15H28N2O — CID 176612767

IUPAC(2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
SMILESC#C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C
InChIInChI=1S/C15H28N2O/c1-8-15(16)13(17(6)7)12(9-10(2)3)18-14(15)11(4)5/h1,10-14H,9,16H2,2-7H3/t12-,13-,14+,15-/m1/s1
InChIKeyDHRUDBPWQBRXPL-APIJFGDWSA-N
MW252.40 g/mol
LogP1.72
Rot. Bonds4

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

(2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine (PubChem CID 176612767) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
PubChem CID176612767
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
SMILESC#C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C
InChIInChI=1S/C15H28N2O/c1-8-15(16)13(17(6)7)12(9-10(2)3)18-14(15)11(4)5/h1,10-14H,9,16H2,2-7H3/t12-,13-,14+,15-/m1/s1
InChIKeyDHRUDBPWQBRXPL-APIJFGDWSA-N
XLogP1.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
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,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The IUPAC name of (2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine (CID 176612767) is (2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine.
What is the SMILES notation for (2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The canonical SMILES for (2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine is C#C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C.
What is the InChIKey of (2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The InChIKey is DHRUDBPWQBRXPL-APIJFGDWSA-N. The full InChI is InChI=1S/C15H28N2O/c1-8-15(16)13(17(6)7)12(9-10(2)3)18-14(15)11(4)5/h1,10-14H,9,16H2,2-7H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
(2S,3R,4S,5R)-3-ethynyl-4-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 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine is sourced from PubChem (CID 176612767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).