1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane

C29H56N2O7 — CID 144691608

IUPAC1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane
SMILESCC.CCOC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1.COCC1(C)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4.C13H25NO3.C2H6/c1-6-18-11(16)14(5)8-7-9-15(10-14)12(17)19-13(2,3)4;1-12(2,3)17-11(15)14-8-6-7-13(4,9-14)10-16-5;1-2/h6-10H2,1-5H3;6-10H2,1-5H3;1-2H3
InChIKeySSBNWOPRVWQDLY-UHFFFAOYSA-N
MW544.77 g/mol
LogP6.28
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane

1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane (PubChem CID 144691608) has the molecular formula C29H56N2O7 and a molecular weight of 544.77 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane
PubChem CID144691608
Molecular FormulaC29H56N2O7
Molecular Weight544.77 g/mol
Exact Mass544.41
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane
SMILESCC.CCOC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1.COCC1(C)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4.C13H25NO3.C2H6/c1-6-18-11(16)14(5)8-7-9-15(10-14)12(17)19-13(2,3)4;1-12(2,3)17-11(15)14-8-6-7-13(4,9-14)10-16-5;1-2/h6-10H2,1-5H3;6-10H2,1-5H3;1-2H3
InChIKeySSBNWOPRVWQDLY-UHFFFAOYSA-N
XLogP6.28
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate
CID 107254670
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739379
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl 3-(diethylamino)-3-ethylpiperidine-1-carboxylate
CID 165471269

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane (CID 144691608) is 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane is CC.CCOC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1.COCC1(C)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane?
The InChIKey is SSBNWOPRVWQDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4.C13H25NO3.C2H6/c1-6-18-11(16)14(5)8-7-9-15(10-14)12(17)19-13(2,3)4;1-12(2,3)17-11(15)14-8-6-7-13(4,9-14)10-16-5;1-2/h6-10H2,1-5H3;6-10H2,1-5H3;1-2H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane?
1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane has a molecular weight of 544.77 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-methylpiperidine-1,3-dicarboxylate;tert-butyl 3-(methoxymethyl)-3-methylpiperidine-1-carboxylate;ethane is sourced from PubChem (CID 144691608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).