1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane

C30H51N3O10 — CID 159161794

IUPAC1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane
SMILESC.CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(=CN(C)C)C1=O.CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H26N2O5.C13H21NO5.CH4/c1-7-22-14(20)12-10-18(15(21)23-16(2,3)4)9-11(13(12)19)8-17(5)6;1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4;/h8,12H,7,9-10H2,1-6H3;9H,5-8H2,1-4H3;1H4
InChIKeyKKORDLKJYZNSHM-UHFFFAOYSA-N
MW613.75 g/mol
LogP3.44
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane

1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane (PubChem CID 159161794) has the molecular formula C30H51N3O10 and a molecular weight of 613.75 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane
PubChem CID159161794
Molecular FormulaC30H51N3O10
Molecular Weight613.75 g/mol
Exact Mass613.36
IUPAC Name1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane
SMILESC.CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(=CN(C)C)C1=O.CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H26N2O5.C13H21NO5.CH4/c1-7-22-14(20)12-10-18(15(21)23-16(2,3)4)9-11(13(12)19)8-17(5)6;1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4;/h8,12H,7,9-10H2,1-6H3;9H,5-8H2,1-4H3;1H4
InChIKeyKKORDLKJYZNSHM-UHFFFAOYSA-N
XLogP3.44
TPSA149.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane with MolForge

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Related Compounds

tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 68704855
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
CID 13216310
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate
CID 167650468
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane (CID 159161794) is 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane is C.CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(=CN(C)C)C1=O.CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane?
The InChIKey is KKORDLKJYZNSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5.C13H21NO5.CH4/c1-7-22-14(20)12-10-18(15(21)23-16(2,3)4)9-11(13(12)19)8-17(5)6;1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4;/h8,12H,7,9-10H2,1-6H3;9H,5-8H2,1-4H3;1H4.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane?
1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane has a molecular weight of 613.75 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane is sourced from PubChem (CID 159161794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).