1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride

C37H71ClN6O13 — CID 159625376

IUPAC1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride
SMILESCC(C)(C)OC(=O)NC1CCNCC1.COCC(=O)Cl.COCC(=O)N1CCC(N)CC1.COCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.COCC(=O)O
InChIInChI=1S/C13H24N2O4.C10H20N2O2.C8H16N2O2.C3H5ClO2.C3H6O3/c1-13(2,3)19-12(17)14-10-5-7-15(8-6-10)11(16)9-18-4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-12-6-8(11)10-4-2-7(9)3-5-10;2*1-6-2-3(4)5/h10H,5-9H2,1-4H3,(H,14,17);8,11H,4-7H2,1-3H3,(H,12,13);7H,2-6,9H2,1H3;2H2,1H3;2H2,1H3,(H,4,5)
InChIKeyMOKMVKCYLBBLTC-UHFFFAOYSA-N
MW843.46 g/mol
LogP2.11
Rot. Bonds10

About 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride

1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride (PubChem CID 159625376) has the molecular formula C37H71ClN6O13 and a molecular weight of 843.46 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride
PubChem CID159625376
Molecular FormulaC37H71ClN6O13
Molecular Weight843.46 g/mol
Exact Mass842.48
IUPAC Name1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride
SMILESCC(C)(C)OC(=O)NC1CCNCC1.COCC(=O)Cl.COCC(=O)N1CCC(N)CC1.COCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.COCC(=O)O
InChIInChI=1S/C13H24N2O4.C10H20N2O2.C8H16N2O2.C3H5ClO2.C3H6O3/c1-13(2,3)19-12(17)14-10-5-7-15(8-6-10)11(16)9-18-4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-12-6-8(11)10-4-2-7(9)3-5-10;2*1-6-2-3(4)5/h10H,5-9H2,1-4H3,(H,14,17);8,11H,4-7H2,1-3H3,(H,12,13);7H,2-6,9H2,1H3;2H2,1H3;2H2,1H3,(H,4,5)
InChIKeyMOKMVKCYLBBLTC-UHFFFAOYSA-N
XLogP2.11
TPSA246.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.46
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride (CID 159625376) is 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride is CC(C)(C)OC(=O)NC1CCNCC1.COCC(=O)Cl.COCC(=O)N1CCC(N)CC1.COCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.COCC(=O)O.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride?
The InChIKey is MOKMVKCYLBBLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.C10H20N2O2.C8H16N2O2.C3H5ClO2.C3H6O3/c1-13(2,3)19-12(17)14-10-5-7-15(8-6-10)11(16)9-18-4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-12-6-8(11)10-4-2-7(9)3-5-10;2*1-6-2-3(4)5/h10H,5-9H2,1-4H3,(H,14,17);8,11H,4-7H2,1-3H3,(H,12,13);7H,2-6,9H2,1H3;2H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride?
1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride has a molecular weight of 843.46 g/mol, XLogP of 2.11, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-methoxyethanone;tert-butyl N-[1-(2-methoxyacetyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-methoxyacetic acid;2-methoxyacetyl chloride is sourced from PubChem (CID 159625376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).