tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate

C21H35N3O6 — CID 167650468

IUPACtert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C12H20N2O3.C9H15NO3/c1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h6H,7-8H2,1-5H3;4-6H2,1-3H3/b9-6+;
InChIKeyQMRZMYRHKYUDGE-MLBSPLJJSA-N
MW425.53 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate

tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate (PubChem CID 167650468) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate
PubChem CID167650468
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Nametert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C12H20N2O3.C9H15NO3/c1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h6H,7-8H2,1-5H3;4-6H2,1-3H3/b9-6+;
InChIKeyQMRZMYRHKYUDGE-MLBSPLJJSA-N
XLogP2.45
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine
CID 158438446
ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 68704855
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride
CID 162246796
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
CID 22849736
tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate
CID 145274297
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
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate (CID 167650468) is tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C1.CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate?
The InChIKey is QMRZMYRHKYUDGE-MLBSPLJJSA-N. The full InChI is InChI=1S/C12H20N2O3.C9H15NO3/c1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h6H,7-8H2,1-5H3;4-6H2,1-3H3/b9-6+;.
What are the key properties of tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate?
tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 167650468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).