ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate

C28H44N2O6 — CID 175829005

IUPACethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccccc1C1CCC(OCC2NCCCC2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H44N2O6/c1-6-33-26(31)19(2)35-25-12-8-7-10-22(25)20-13-15-21(16-14-20)34-18-24-23(11-9-17-29-24)30-27(32)36-28(3,4)5/h7-8,10,12,19-21,23-24,29H,6,9,11,13-18H2,1-5H3,(H,30,32)/t19-,20?,21?,23?,24?/m1/s1
InChIKeyKCJNVGPFPHKBTJ-ZDZASVNGSA-N
MW504.67 g/mol
LogP4.71
Rot. Bonds9

About ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate

ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate (PubChem CID 175829005) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate
PubChem CID175829005
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Nameethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccccc1C1CCC(OCC2NCCCC2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H44N2O6/c1-6-33-26(31)19(2)35-25-12-8-7-10-22(25)20-13-15-21(16-14-20)34-18-24-23(11-9-17-29-24)30-27(32)36-28(3,4)5/h7-8,10,12,19-21,23-24,29H,6,9,11,13-18H2,1-5H3,(H,30,32)/t19-,20?,21?,23?,24?/m1/s1
InChIKeyKCJNVGPFPHKBTJ-ZDZASVNGSA-N
XLogP4.71
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoic acid
CID 156687869
tert-butyl N-[2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]carbamate
CID 154681381
N-[(2R,3S)-2-[[4-(2-propan-2-yloxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 156747246
N-[(2R,3S)-2-[[4-[2-[(2S)-butan-2-yl]oxyphenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 167117772
(2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide
CID 177003816
2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid
CID 164579972
tert-butyl N-[2-(2-hydroxyphenyl)piperidin-3-yl]carbamate
CID 84815016
2-[2-[4-[(3-hydroxypiperidin-2-yl)methoxy]cyclohexyl]phenoxy]acetic acid
CID 170605373
2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid
CID 166100449
tert-butyl N-[2-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 84815022
N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide
CID 177003811
N-[(2R,3S)-2-[[4-(2-ethoxy-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-3-yl]cyclopropanesulfonamide
CID 167117556

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate (CID 175829005) is ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccccc1C1CCC(OCC2NCCCC2NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate?
The InChIKey is KCJNVGPFPHKBTJ-ZDZASVNGSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-6-33-26(31)19(2)35-25-12-8-7-10-22(25)20-13-15-21(16-14-20)34-18-24-23(11-9-17-29-24)30-27(32)36-28(3,4)5/h7-8,10,12,19-21,23-24,29H,6,9,11,13-18H2,1-5H3,(H,30,32)/t19-,20?,21?,23?,24?/m1/s1.
What are the key properties of ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate?
ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate has a molecular weight of 504.67 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate is sourced from PubChem (CID 175829005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).