ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate

C22H37NO6 — CID 139988654

IUPACethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
SMILESC=C[C@H](O[C@H](OC1CCC(C(=O)OCC)CC1)N1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO6/c1-6-18(20(25)29-22(3,4)5)28-21(23-14-8-9-15-23)27-17-12-10-16(11-13-17)19(24)26-7-2/h6,16-18,21H,1,7-15H2,2-5H3/t16?,17?,18-,21-/m0/s1
InChIKeyYDVRMSLPCYOQMC-XVAHUTHZSA-N
MW411.54 g/mol
LogP3.42
Rot. Bonds9

About ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate

ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (PubChem CID 139988654) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
PubChem CID139988654
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Nameethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
SMILESC=C[C@H](O[C@H](OC1CCC(C(=O)OCC)CC1)N1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO6/c1-6-18(20(25)29-22(3,4)5)28-21(23-14-8-9-15-23)27-17-12-10-16(11-13-17)19(24)26-7-2/h6,16-18,21H,1,7-15H2,2-5H3/t16?,17?,18-,21-/m0/s1
InChIKeyYDVRMSLPCYOQMC-XVAHUTHZSA-N
XLogP3.42
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592008
tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate
CID 123542516
ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592323
tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66592251
ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
CID 66592322
1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 70429777
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 172760968
ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 135076172
ethyl 1-(3,3,4-trimethylpent-1-en-2-yl)piperidine-4-carboxylate
CID 129182710
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate
CID 23545594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (CID 139988654) is ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is C=C[C@H](O[C@H](OC1CCC(C(=O)OCC)CC1)N1CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
The InChIKey is YDVRMSLPCYOQMC-XVAHUTHZSA-N. The full InChI is InChI=1S/C22H37NO6/c1-6-18(20(25)29-22(3,4)5)28-21(23-14-8-9-15-23)27-17-12-10-16(11-13-17)19(24)26-7-2/h6,16-18,21H,1,7-15H2,2-5H3/t16?,17?,18-,21-/m0/s1.
What are the key properties of ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 139988654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).