1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate

C35H66N4O11 — CID 162018487

IUPAC1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate
SMILESCC(C)(C)OC(=O)CC1CCN(C(=O)CO)CC1.CC(C)(C)OC(=O)CC1CCNCC1.CCOC(=O)CO.NC1CCN(C(=O)CO)CC1
InChIInChI=1S/C13H23NO4.C11H21NO2.C7H14N2O2.C4H8O3/c1-13(2,3)18-12(17)8-10-4-6-14(7-5-10)11(16)9-15;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;8-6-1-3-9(4-2-6)7(11)5-10;1-2-7-4(6)3-5/h10,15H,4-9H2,1-3H3;9,12H,4-8H2,1-3H3;6,10H,1-5,8H2;5H,2-3H2,1H3
InChIKeyYUKXYQSFLHJPLT-UHFFFAOYSA-N
MW718.93 g/mol
LogP1.14
Rot. Bonds8

About 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate

1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate (PubChem CID 162018487) has the molecular formula C35H66N4O11 and a molecular weight of 718.93 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate
PubChem CID162018487
Molecular FormulaC35H66N4O11
Molecular Weight718.93 g/mol
Exact Mass718.47
IUPAC Name1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate
SMILESCC(C)(C)OC(=O)CC1CCN(C(=O)CO)CC1.CC(C)(C)OC(=O)CC1CCNCC1.CCOC(=O)CO.NC1CCN(C(=O)CO)CC1
InChIInChI=1S/C13H23NO4.C11H21NO2.C7H14N2O2.C4H8O3/c1-13(2,3)18-12(17)8-10-4-6-14(7-5-10)11(16)9-15;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;8-6-1-3-9(4-2-6)7(11)5-10;1-2-7-4(6)3-5/h10,15H,4-9H2,1-3H3;9,12H,4-8H2,1-3H3;6,10H,1-5,8H2;5H,2-3H2,1H3
InChIKeyYUKXYQSFLHJPLT-UHFFFAOYSA-N
XLogP1.14
TPSA218.26 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate (CID 162018487) is 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate is CC(C)(C)OC(=O)CC1CCN(C(=O)CO)CC1.CC(C)(C)OC(=O)CC1CCNCC1.CCOC(=O)CO.NC1CCN(C(=O)CO)CC1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate?
The InChIKey is YUKXYQSFLHJPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4.C11H21NO2.C7H14N2O2.C4H8O3/c1-13(2,3)18-12(17)8-10-4-6-14(7-5-10)11(16)9-15;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;8-6-1-3-9(4-2-6)7(11)5-10;1-2-7-4(6)3-5/h10,15H,4-9H2,1-3H3;9,12H,4-8H2,1-3H3;6,10H,1-5,8H2;5H,2-3H2,1H3.
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate?
1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate has a molecular weight of 718.93 g/mol, XLogP of 1.14, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-hydroxyethanone;tert-butyl 2-[1-(2-hydroxyacetyl)piperidin-4-yl]acetate;tert-butyl 2-piperidin-4-ylacetate;ethyl 2-hydroxyacetate is sourced from PubChem (CID 162018487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).