2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid

C20H34N2O5 — CID 176579411

IUPAC2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC12CCC(CC3CCN(CC(=O)O)CC3)(CC1)OC2
InChIInChI=1S/C20H34N2O5/c1-18(2,3)27-17(25)21-19-6-8-20(9-7-19,26-14-19)12-15-4-10-22(11-5-15)13-16(23)24/h15H,4-14H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyOYOQDFQMLGVFNY-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 176579411) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID176579411
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Name2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC12CCC(CC3CCN(CC(=O)O)CC3)(CC1)OC2
InChIInChI=1S/C20H34N2O5/c1-18(2,3)27-17(25)21-19-6-8-20(9-7-19,26-14-19)12-15-4-10-22(11-5-15)13-16(23)24/h15H,4-14H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyOYOQDFQMLGVFNY-UHFFFAOYSA-N
XLogP2.78
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
CID 170907920
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
CID 166000369
tert-butyl N-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate
CID 155957698
2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
CID 170976425
ethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 142042736
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]acetic acid
CID 66566444
4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 67231994
tert-butyl N-[[1-(2-chloroprop-2-enyl)piperidin-4-yl]methyl]carbamate
CID 71967835
3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]propanoic acid
CID 90457179
tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71153148
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-2-yl]acetic acid
CID 175188581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid (CID 176579411) is 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid is CC(C)(C)OC(=O)NC12CCC(CC3CCN(CC(=O)O)CC3)(CC1)OC2.
What is the InChIKey of 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is OYOQDFQMLGVFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-18(2,3)27-17(25)21-19-6-8-20(9-7-19,26-14-19)12-15-4-10-22(11-5-15)13-16(23)24/h15H,4-14H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 382.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 176579411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).