tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate

C19H35NO7 — CID 162750344

IUPACtert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate
SMILESC=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC1.COC(=O)CO
InChIInChI=1S/C9H17NO2.C7H12O2.C3H6O3/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-5-6(8)9-7(2,3)4;1-6-3(5)2-4/h4-7H2,1-3H3;5H,1H2,2-4H3;4H,2H2,1H3
InChIKeyDBJRNKVPYOEREZ-UHFFFAOYSA-N
MW389.49 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate

tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate (PubChem CID 162750344) has the molecular formula C19H35NO7 and a molecular weight of 389.49 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate
PubChem CID162750344
Molecular FormulaC19H35NO7
Molecular Weight389.49 g/mol
Exact Mass389.24
IUPAC Nametert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate
SMILESC=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC1.COC(=O)CO
InChIInChI=1S/C9H17NO2.C7H12O2.C3H6O3/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-5-6(8)9-7(2,3)4;1-6-3(5)2-4/h4-7H2,1-3H3;5H,1H2,2-4H3;4H,2H2,1H3
InChIKeyDBJRNKVPYOEREZ-UHFFFAOYSA-N
XLogP2.68
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
CID 163505560
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate?
The IUPAC name of tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate (CID 162750344) is tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate.
What is the SMILES notation for tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate?
The canonical SMILES for tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate is C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC1.COC(=O)CO.
What is the InChIKey of tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate?
The InChIKey is DBJRNKVPYOEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H12O2.C3H6O3/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-5-6(8)9-7(2,3)4;1-6-3(5)2-4/h4-7H2,1-3H3;5H,1H2,2-4H3;4H,2H2,1H3.
What are the key properties of tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate?
tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate has a molecular weight of 389.49 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;tert-butyl pyrrolidine-1-carboxylate;methyl 2-hydroxyacetate is sourced from PubChem (CID 162750344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).