methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate

C22H31NO6 — CID 10621305

IUPACmethyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate
SMILESCCOC(=O)NCCOc1ccc(C[C@]2(CCC(=O)OC)CCCCC2=O)cc1
InChIInChI=1S/C22H31NO6/c1-3-28-21(26)23-14-15-29-18-9-7-17(8-10-18)16-22(13-11-20(25)27-2)12-5-4-6-19(22)24/h7-10H,3-6,11-16H2,1-2H3,(H,23,26)/t22-/m1/s1
InChIKeyYDBUPWMUOFMFJK-JOCHJYFZSA-N
MW405.49 g/mol
LogP3.44
Rot. Bonds10

About methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate

methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate (PubChem CID 10621305) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate
PubChem CID10621305
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Namemethyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate
SMILESCCOC(=O)NCCOc1ccc(C[C@]2(CCC(=O)OC)CCCCC2=O)cc1
InChIInChI=1S/C22H31NO6/c1-3-28-21(26)23-14-15-29-18-9-7-17(8-10-18)16-22(13-11-20(25)27-2)12-5-4-6-19(22)24/h7-10H,3-6,11-16H2,1-2H3,(H,23,26)/t22-/m1/s1
InChIKeyYDBUPWMUOFMFJK-JOCHJYFZSA-N
XLogP3.44
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate with MolForge

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Related Compounds

methyl 3-(2-oxo-1-propylcyclohexyl)propanoate
CID 22757286
ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
CID 10087425
1-amino-N-[3-(4-methoxyphenoxy)propyl]cyclopentane-1-carboxamide
CID 119302828
ethyl N-[2-[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
CID 19881385
1-amino-N-[3-(4-methoxyphenoxy)propyl]cyclohexane-1-carboxamide
CID 119302836
ethyl 2-[2-(4-chlorophenoxy)ethylcarbamoyloxy]acetate
CID 91288841
methyl 2-(2-oxo-1-propylcyclohexyl)acetate
CID 18945516
[2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate
CID 91285633
ethyl N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]carbamate
CID 108573122
1-amino-N-[2-(4-methylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 83292674
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate
CID 135072529

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate?
The IUPAC name of methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate (CID 10621305) is methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate?
The canonical SMILES for methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate is CCOC(=O)NCCOc1ccc(C[C@]2(CCC(=O)OC)CCCCC2=O)cc1.
What is the InChIKey of methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate?
The InChIKey is YDBUPWMUOFMFJK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31NO6/c1-3-28-21(26)23-14-15-29-18-9-7-17(8-10-18)16-22(13-11-20(25)27-2)12-5-4-6-19(22)24/h7-10H,3-6,11-16H2,1-2H3,(H,23,26)/t22-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate?
methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate has a molecular weight of 405.49 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate is sourced from PubChem (CID 10621305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).