tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine

C28H52N4O8 — CID 158438446

IUPACtert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CCC1=O.COC(OC)N(C)C
InChIInChI=1S/C13H22N2O3.C10H17NO3.C5H13NO2/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6(2)5(7-3)8-4/h8H,6-7,9H2,1-5H3;4-7H2,1-3H3;5H,1-4H3/b10-8+;;
InChIKeyHCNBXQZXFIEMGM-PIHABLKOSA-N
MW572.74 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine

tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine (PubChem CID 158438446) has the molecular formula C28H52N4O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine.

Molecular Properties

Compound Nametert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine
PubChem CID158438446
Molecular FormulaC28H52N4O8
Molecular Weight572.74 g/mol
Exact Mass572.38
IUPAC Nametert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CCC1=O.COC(OC)N(C)C
InChIInChI=1S/C13H22N2O3.C10H17NO3.C5H13NO2/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6(2)5(7-3)8-4/h8H,6-7,9H2,1-5H3;4-7H2,1-3H3;5H,1-4H3/b10-8+;;
InChIKeyHCNBXQZXFIEMGM-PIHABLKOSA-N
XLogP3.35
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate
CID 167650468
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 68704855
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 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
CID 88986772
CID 88986772
tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate
CID 164822270
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
CID 22849736
tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
CID 70838203

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine?
The IUPAC name of tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine (CID 158438446) is tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine.
What is the SMILES notation for tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine?
The canonical SMILES for tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine is CC(C)(C)OC(=O)N1CCC(=O)CC1.CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CCC1=O.COC(OC)N(C)C.
What is the InChIKey of tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine?
The InChIKey is HCNBXQZXFIEMGM-PIHABLKOSA-N. The full InChI is InChI=1S/C13H22N2O3.C10H17NO3.C5H13NO2/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6(2)5(7-3)8-4/h8H,6-7,9H2,1-5H3;4-7H2,1-3H3;5H,1-4H3/b10-8+;;.
What are the key properties of tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine?
tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine has a molecular weight of 572.74 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine is sourced from PubChem (CID 158438446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).