tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C27H51N3O9 — CID 160695489

IUPACtert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCOC.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O4.C11H19NO4.C3H8O/c1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-3-4-2/h10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);3H2,1-2H3
InChIKeyRPYDBNIMMCDWJV-UHFFFAOYSA-N
MW561.72 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 160695489) has the molecular formula C27H51N3O9 and a molecular weight of 561.72 g/mol. Its IUPAC name is tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID160695489
Molecular FormulaC27H51N3O9
Molecular Weight561.72 g/mol
Exact Mass561.36
IUPAC Nametert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCOC.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O4.C11H19NO4.C3H8O/c1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-3-4-2/h10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);3H2,1-2H3
InChIKeyRPYDBNIMMCDWJV-UHFFFAOYSA-N
XLogP4.02
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

magnesium;tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;carbanide;N-methoxymethanamine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;oxolane;bromide;hydrochloride
CID 162222569
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
acetylene;tert-butyl 4-[2-[methoxy(methyl)amino]-2-oxoethyl]piperidine-1-carboxylate
CID 91021061
tert-butyl 4-[ethyl(2-hydroxyethyl)carbamoyl]piperidine-1-carboxylate
CID 78855436
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
CID 144782991
CID 144782991
tert-butyl 4-[[2-(tert-butylamino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate
CID 30764016
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
tert-butyl 4-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 160695489) is tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCOC.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is RPYDBNIMMCDWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.C11H19NO4.C3H8O/c1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-3-4-2/h10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);3H2,1-2H3.
What are the key properties of tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 561.72 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 160695489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).