tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid

C36H74N4O13 — CID 159442229

IUPACtert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
SMILESC.C.CC(C)(C)OC(=O)NC1CCNCC1.COCCOCCOCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.COCCOCCOCC(=O)O
InChIInChI=1S/C17H32N2O6.C10H20N2O2.C7H14O5.2CH4/c1-17(2,3)25-16(21)18-14-5-7-19(8-6-14)15(20)13-24-12-11-23-10-9-22-4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-10-2-3-11-4-5-12-6-7(8)9;;/h14H,5-13H2,1-4H3,(H,18,21);8,11H,4-7H2,1-3H3,(H,12,13);2-6H2,1H3,(H,8,9);2*1H4
InChIKeyLSHVQBWHRLYNNP-UHFFFAOYSA-N
MW771.00 g/mol
LogP3.47
Rot. Bonds18

About tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid

tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid (PubChem CID 159442229) has the molecular formula C36H74N4O13 and a molecular weight of 771.00 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
PubChem CID159442229
Molecular FormulaC36H74N4O13
Molecular Weight771.00 g/mol
Exact Mass770.53
IUPAC Nametert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
SMILESC.C.CC(C)(C)OC(=O)NC1CCNCC1.COCCOCCOCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.COCCOCCOCC(=O)O
InChIInChI=1S/C17H32N2O6.C10H20N2O2.C7H14O5.2CH4/c1-17(2,3)25-16(21)18-14-5-7-19(8-6-14)15(20)13-24-12-11-23-10-9-22-4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-10-2-3-11-4-5-12-6-7(8)9;;/h14H,5-13H2,1-4H3,(H,18,21);8,11H,4-7H2,1-3H3,(H,12,13);2-6H2,1H3,(H,8,9);2*1H4
InChIKeyLSHVQBWHRLYNNP-UHFFFAOYSA-N
XLogP3.47
TPSA201.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid?
The IUPAC name of tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid (CID 159442229) is tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid.
What is the SMILES notation for tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid?
The canonical SMILES for tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid is C.C.CC(C)(C)OC(=O)NC1CCNCC1.COCCOCCOCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.COCCOCCOCC(=O)O.
What is the InChIKey of tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid?
The InChIKey is LSHVQBWHRLYNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O6.C10H20N2O2.C7H14O5.2CH4/c1-17(2,3)25-16(21)18-14-5-7-19(8-6-14)15(20)13-24-12-11-23-10-9-22-4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-10-2-3-11-4-5-12-6-7(8)9;;/h14H,5-13H2,1-4H3,(H,18,21);8,11H,4-7H2,1-3H3,(H,12,13);2-6H2,1H3,(H,8,9);2*1H4.
What are the key properties of tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid?
tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid has a molecular weight of 771.00 g/mol, XLogP of 3.47, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid is sourced from PubChem (CID 159442229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).