tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane

C23H51N3O10 — CID 162095154

IUPACtert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane
SMILESC.CC(C)(C)OC(=O)NC(CO)CO.CC(C)(C)OC(=O)NC1COC(=O)OC1.CN.[2H]OC(C)(C)C
InChIInChI=1S/C9H15NO5.C8H17NO4.C4H10O.CH5N.CH4/c1-9(2,3)15-7(11)10-6-4-13-8(12)14-5-6;1-8(2,3)13-7(12)9-6(4-10)5-11;1-4(2,3)5;1-2;/h6H,4-5H2,1-3H3,(H,10,11);6,10-11H,4-5H2,1-3H3,(H,9,12);5H,1-3H3;2H2,1H3;1H4/i;;5D;;
InChIKeyZEDLNDDKGXOHGY-KMEUJZAPSA-N
MW530.68 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane

tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane (PubChem CID 162095154) has the molecular formula C23H51N3O10 and a molecular weight of 530.68 g/mol. Its IUPAC name is tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane.

Molecular Properties

Compound Nametert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane
PubChem CID162095154
Molecular FormulaC23H51N3O10
Molecular Weight530.68 g/mol
Exact Mass530.36
IUPAC Nametert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane
SMILESC.CC(C)(C)OC(=O)NC(CO)CO.CC(C)(C)OC(=O)NC1COC(=O)OC1.CN.[2H]OC(C)(C)C
InChIInChI=1S/C9H15NO5.C8H17NO4.C4H10O.CH5N.CH4/c1-9(2,3)15-7(11)10-6-4-13-8(12)14-5-6;1-8(2,3)13-7(12)9-6(4-10)5-11;1-4(2,3)5;1-2;/h6H,4-5H2,1-3H3,(H,10,11);6,10-11H,4-5H2,1-3H3,(H,9,12);5H,1-3H3;2H2,1H3;1H4/i;;5D;;
InChIKeyZEDLNDDKGXOHGY-KMEUJZAPSA-N
XLogP1.90
TPSA198.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane?
The IUPAC name of tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane (CID 162095154) is tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane.
What is the SMILES notation for tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane?
The canonical SMILES for tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane is C.CC(C)(C)OC(=O)NC(CO)CO.CC(C)(C)OC(=O)NC1COC(=O)OC1.CN.[2H]OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane?
The InChIKey is ZEDLNDDKGXOHGY-KMEUJZAPSA-N. The full InChI is InChI=1S/C9H15NO5.C8H17NO4.C4H10O.CH5N.CH4/c1-9(2,3)15-7(11)10-6-4-13-8(12)14-5-6;1-8(2,3)13-7(12)9-6(4-10)5-11;1-4(2,3)5;1-2;/h6H,4-5H2,1-3H3,(H,10,11);6,10-11H,4-5H2,1-3H3,(H,9,12);5H,1-3H3;2H2,1H3;1H4/i;;5D;;.
What are the key properties of tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane?
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane has a molecular weight of 530.68 g/mol, XLogP of 1.90, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;tert-butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate;2-deuteriooxy-2-methylpropane;methanamine;methane is sourced from PubChem (CID 162095154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).