ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate

C22H34N2O5 — CID 70954306

IUPACethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCC(NC(=O)OC(C)(C)C)CN1Cc1ccc(OC)cc1
InChIInChI=1S/C22H34N2O5/c1-6-28-20(25)13-18-10-9-17(23-21(26)29-22(2,3)4)15-24(18)14-16-7-11-19(27-5)12-8-16/h7-8,11-12,17-18H,6,9-10,13-15H2,1-5H3,(H,23,26)/t17?,18-/m0/s1
InChIKeyHCNWKCPWLJMHQC-ZVAWYAOSSA-N
MW406.52 g/mol
LogP3.51
Rot. Bonds7

About ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate

ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate (PubChem CID 70954306) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
PubChem CID70954306
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nameethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCC(NC(=O)OC(C)(C)C)CN1Cc1ccc(OC)cc1
InChIInChI=1S/C22H34N2O5/c1-6-28-20(25)13-18-10-9-17(23-21(26)29-22(2,3)4)15-24(18)14-16-7-11-19(27-5)12-8-16/h7-8,11-12,17-18H,6,9-10,13-15H2,1-5H3,(H,23,26)/t17?,18-/m0/s1
InChIKeyHCNWKCPWLJMHQC-ZVAWYAOSSA-N
XLogP3.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 86624144
ethyl 2-[1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-yl]acetate
CID 58376551
2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
CID 69020418
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate
CID 159316306
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525333
tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730895
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate (CID 70954306) is ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate is CCOC(=O)C[C@@H]1CCC(NC(=O)OC(C)(C)C)CN1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate?
The InChIKey is HCNWKCPWLJMHQC-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-6-28-20(25)13-18-10-9-17(23-21(26)29-22(2,3)4)15-24(18)14-16-7-11-19(27-5)12-8-16/h7-8,11-12,17-18H,6,9-10,13-15H2,1-5H3,(H,23,26)/t17?,18-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate?
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate has a molecular weight of 406.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate is sourced from PubChem (CID 70954306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).