tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid

C33H60N4O6 — CID 161124273

IUPACtert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid
SMILESCC1CNCCC1N1CCC[C@@H](CC(=O)O)C1.CCOC(=O)C[C@@H]1CCCN(C2CCN(C(=O)OC(C)(C)C)CC2C)C1
InChIInChI=1S/C20H36N2O4.C13H24N2O2/c1-6-25-18(23)12-16-8-7-10-21(14-16)17-9-11-22(13-15(17)2)19(24)26-20(3,4)5;1-10-8-14-5-4-12(10)15-6-2-3-11(9-15)7-13(16)17/h15-17H,6-14H2,1-5H3;10-12,14H,2-9H2,1H3,(H,16,17)/t15?,16-,17?;10?,11-,12?/m00/s1
InChIKeyULISZWJUABKYFX-LITYLPHISA-N
MW608.87 g/mol
LogP4.47
Rot. Bonds7

About tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid

tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid (PubChem CID 161124273) has the molecular formula C33H60N4O6 and a molecular weight of 608.87 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid
PubChem CID161124273
Molecular FormulaC33H60N4O6
Molecular Weight608.87 g/mol
Exact Mass608.45
IUPAC Nametert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid
SMILESCC1CNCCC1N1CCC[C@@H](CC(=O)O)C1.CCOC(=O)C[C@@H]1CCCN(C2CCN(C(=O)OC(C)(C)C)CC2C)C1
InChIInChI=1S/C20H36N2O4.C13H24N2O2/c1-6-25-18(23)12-16-8-7-10-21(14-16)17-9-11-22(13-15(17)2)19(24)26-20(3,4)5;1-10-8-14-5-4-12(10)15-6-2-3-11(9-15)7-13(16)17/h15-17H,6-14H2,1-5H3;10-12,14H,2-9H2,1H3,(H,16,17)/t15?,16-,17?;10?,11-,12?/m00/s1
InChIKeyULISZWJUABKYFX-LITYLPHISA-N
XLogP4.47
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.87
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate
CID 58801698
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate
CID 58979643
1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate
CID 59654902
1-azabicyclo[2.2.2]octan-3-yl 6-[(4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate
CID 70894727
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate
CID 70940181
1-(1-Ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-oxopiperidine-1-carboxylate;piperidine-4-carboxylic acid
CID 157684042
tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-ethylpiperidine-1-carboxylate;2-[(3S)-1-[3-(hydroxymethyl)piperidin-4-yl]piperidin-3-yl]acetic acid
CID 157907406
1-(1-Ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;2-methylpropan-1-amine
CID 158267646
1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol
CID 159252689
Tert-butyl 4-[1,3-dihydroxy-2-(hydroxymethyl)propyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;ditert-butyl 2-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]propanedioate;ditert-butyl propanedioate;2-(hydroxymethyl)-1-piperidin-4-ylpropane-1,3-diol;hydrochloride
CID 160025001
3-(1-Methylpiperidin-4-yl)-1-morpholin-4-ylpropan-1-one;3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid;morpholine;1-morpholin-4-yl-3-piperidin-4-ylpropan-1-one;hydrochloride
CID 160557308
1-(1-Ethoxycarbonylpiperidin-4-yl)piperidine-4-carboxylic acid;ethyl 4-[4-(2-methylpropylcarbamoyl)piperidin-1-yl]piperidine-1-carboxylate;methane;2-methylpropan-1-amine
CID 161879084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid?
The IUPAC name of tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid (CID 161124273) is tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid.
What is the SMILES notation for tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid?
The canonical SMILES for tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid is CC1CNCCC1N1CCC[C@@H](CC(=O)O)C1.CCOC(=O)C[C@@H]1CCCN(C2CCN(C(=O)OC(C)(C)C)CC2C)C1.
What is the InChIKey of tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid?
The InChIKey is ULISZWJUABKYFX-LITYLPHISA-N. The full InChI is InChI=1S/C20H36N2O4.C13H24N2O2/c1-6-25-18(23)12-16-8-7-10-21(14-16)17-9-11-22(13-15(17)2)19(24)26-20(3,4)5;1-10-8-14-5-4-12(10)15-6-2-3-11(9-15)7-13(16)17/h15-17H,6-14H2,1-5H3;10-12,14H,2-9H2,1H3,(H,16,17)/t15?,16-,17?;10?,11-,12?/m00/s1.
What are the key properties of tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid?
tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid has a molecular weight of 608.87 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 161124273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).