ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate

C27H48FN3O5 — CID 87064132

IUPACethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(C(=O)OC(C)(C)C)(N2CCCC2)N2C[C@H](C)N(CCF)[C@@H](C)C2)CC1
InChIInChI=1S/C27H48FN3O5/c1-7-34-24(32)22-10-12-23(13-11-22)35-27(29-15-8-9-16-29,25(33)36-26(4,5)6)30-18-20(2)31(17-14-28)21(3)19-30/h20-23H,7-19H2,1-6H3/t20-,21-,22?,23?,27?/m0/s1
InChIKeyASNAJSODJXKYBX-XRBYDGRXSA-N
MW513.70 g/mol
LogP3.58
Rot. Bonds9

About ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate

ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate (PubChem CID 87064132) has the molecular formula C27H48FN3O5 and a molecular weight of 513.70 g/mol. Its IUPAC name is ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate
PubChem CID87064132
Molecular FormulaC27H48FN3O5
Molecular Weight513.70 g/mol
Exact Mass513.36
IUPAC Nameethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(C(=O)OC(C)(C)C)(N2CCCC2)N2C[C@H](C)N(CCF)[C@@H](C)C2)CC1
InChIInChI=1S/C27H48FN3O5/c1-7-34-24(32)22-10-12-23(13-11-22)35-27(29-15-8-9-16-29,25(33)36-26(4,5)6)30-18-20(2)31(17-14-28)21(3)19-30/h20-23H,7-19H2,1-6H3/t20-,21-,22?,23?,27?/m0/s1
InChIKeyASNAJSODJXKYBX-XRBYDGRXSA-N
XLogP3.58
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[1-[2-(methoxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate
CID 66591873
ethyl 4-[1-[(2R)-2-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate
CID 66591917
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 135076172
tert-butyl 4-[(1S,3R)-3-ethoxycarbonylcyclohexyl]-4-hydroxypiperidine-1-carboxylate
CID 129387396
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]methyl]cyclohexane-1-carboxylate
CID 156823405
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592008
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-methanidylpiperidine-4-carboxylate
CID 21030013
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate (CID 87064132) is ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(C(=O)OC(C)(C)C)(N2CCCC2)N2C[C@H](C)N(CCF)[C@@H](C)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate?
The InChIKey is ASNAJSODJXKYBX-XRBYDGRXSA-N. The full InChI is InChI=1S/C27H48FN3O5/c1-7-34-24(32)22-10-12-23(13-11-22)35-27(29-15-8-9-16-29,25(33)36-26(4,5)6)30-18-20(2)31(17-14-28)21(3)19-30/h20-23H,7-19H2,1-6H3/t20-,21-,22?,23?,27?/m0/s1.
What are the key properties of ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate?
ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3S,5S)-4-(2-fluoroethyl)-3,5-dimethylpiperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 87064132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).