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

C16H30N2O — CID 176612757

IUPAC(2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-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]1N(C)C
InChIInChI=1S/C16H30N2O/c1-9-16(17-6)14(18(7)8)13(10-11(2)3)19-15(16)12(4)5/h1,11-15,17H,10H2,2-8H3/t13-,14-,15+,16-/m1/s1
InChIKeyRGACXMFXBYMEAB-LVQVYYBASA-N
MW266.43 g/mol
LogP1.98
Rot. Bonds5

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

(2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine (PubChem CID 176612757) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
PubChem CID176612757
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name(2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-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]1N(C)C
InChIInChI=1S/C16H30N2O/c1-9-16(17-6)14(18(7)8)13(10-11(2)3)19-15(16)12(4)5/h1,11-15,17H,10H2,2-8H3/t13-,14-,15+,16-/m1/s1
InChIKeyRGACXMFXBYMEAB-LVQVYYBASA-N
XLogP1.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.98
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-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The IUPAC name of (2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine (CID 176612757) is (2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine.
What is the SMILES notation for (2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The canonical SMILES for (2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-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]1N(C)C.
What is the InChIKey of (2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The InChIKey is RGACXMFXBYMEAB-LVQVYYBASA-N. The full InChI is InChI=1S/C16H30N2O/c1-9-16(17-6)14(18(7)8)13(10-11(2)3)19-15(16)12(4)5/h1,11-15,17H,10H2,2-8H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
(2S,3R,4S,5R)-3-ethynyl-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine has a molecular weight of 266.43 g/mol, XLogP of 1.98, 5 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-3-N,4-N,4-N-trimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine is sourced from PubChem (CID 176612757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).