2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride

C43H71ClN6O11 — CID 157454605

IUPAC2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC(=O)On2nnc3ccccc32)OC1.CN(C)C(=O)C[C@@H]1CC[C@@H](CC(=O)OC(C)(C)C)CO1.CN(C)C(=O)C[C@@H]1CC[C@@H](N)CO1.Cl
InChIInChI=1S/C19H25N3O5.C15H27NO4.C9H18N2O2.ClH/c1-19(2,3)26-17(23)10-13-8-9-14(25-12-13)11-18(24)27-22-16-7-5-4-6-15(16)20-21-22;1-15(2,3)20-14(18)8-11-6-7-12(19-10-11)9-13(17)16(4)5;1-11(2)9(12)5-8-4-3-7(10)6-13-8;/h4-7,13-14H,8-12H2,1-3H3;11-12H,6-10H2,1-5H3;7-8H,3-6,10H2,1-2H3;1H/t13-,14-;11-,12-;7-,8+;/m001./s1
InChIKeyIUWXENQNLIHBDY-GHDKFRMTSA-N
MW883.52 g/mol
LogP4.69
Rot. Bonds11

About 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride

2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride (PubChem CID 157454605) has the molecular formula C43H71ClN6O11 and a molecular weight of 883.52 g/mol. Its IUPAC name is 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Name2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride
PubChem CID157454605
Molecular FormulaC43H71ClN6O11
Molecular Weight883.52 g/mol
Exact Mass882.49
IUPAC Name2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC(=O)On2nnc3ccccc32)OC1.CN(C)C(=O)C[C@@H]1CC[C@@H](CC(=O)OC(C)(C)C)CO1.CN(C)C(=O)C[C@@H]1CC[C@@H](N)CO1.Cl
InChIInChI=1S/C19H25N3O5.C15H27NO4.C9H18N2O2.ClH/c1-19(2,3)26-17(23)10-13-8-9-14(25-12-13)11-18(24)27-22-16-7-5-4-6-15(16)20-21-22;1-15(2,3)20-14(18)8-11-6-7-12(19-10-11)9-13(17)16(4)5;1-11(2)9(12)5-8-4-3-7(10)6-13-8;/h4-7,13-14H,8-12H2,1-3H3;11-12H,6-10H2,1-5H3;7-8H,3-6,10H2,1-2H3;1H/t13-,14-;11-,12-;7-,8+;/m001./s1
InChIKeyIUWXENQNLIHBDY-GHDKFRMTSA-N
XLogP4.69
TPSA203.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride?
The IUPAC name of 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride (CID 157454605) is 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride.
What is the SMILES notation for 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride?
The canonical SMILES for 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride is CC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC(=O)On2nnc3ccccc32)OC1.CN(C)C(=O)C[C@@H]1CC[C@@H](CC(=O)OC(C)(C)C)CO1.CN(C)C(=O)C[C@@H]1CC[C@@H](N)CO1.Cl.
What is the InChIKey of 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride?
The InChIKey is IUWXENQNLIHBDY-GHDKFRMTSA-N. The full InChI is InChI=1S/C19H25N3O5.C15H27NO4.C9H18N2O2.ClH/c1-19(2,3)26-17(23)10-13-8-9-14(25-12-13)11-18(24)27-22-16-7-5-4-6-15(16)20-21-22;1-15(2,3)20-14(18)8-11-6-7-12(19-10-11)9-13(17)16(4)5;1-11(2)9(12)5-8-4-3-7(10)6-13-8;/h4-7,13-14H,8-12H2,1-3H3;11-12H,6-10H2,1-5H3;7-8H,3-6,10H2,1-2H3;1H/t13-,14-;11-,12-;7-,8+;/m001./s1.
What are the key properties of 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride?
2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride has a molecular weight of 883.52 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride is sourced from PubChem (CID 157454605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).