methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

C22H31FN2O4 — CID 26407889

IUPACmethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)NC2CCC(O)CC2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C22H31FN2O4/c1-4-22(21(28)29-3)13-18(20(27)24-16-9-11-17(26)12-10-16)19(25(22)2)14-5-7-15(23)8-6-14/h5-8,16-19,26H,4,9-13H2,1-3H3,(H,24,27)/t16?,17?,18-,19-,22-/m0/s1
InChIKeyYIUKBPRMNYSMKX-MRGFKWQHSA-N
MW406.50 g/mol
LogP2.56
Rot. Bonds5

About methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate (PubChem CID 26407889) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
PubChem CID26407889
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Namemethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)NC2CCC(O)CC2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C22H31FN2O4/c1-4-22(21(28)29-3)13-18(20(27)24-16-9-11-17(26)12-10-16)19(25(22)2)14-5-7-15(23)8-6-14/h5-8,16-19,26H,4,9-13H2,1-3H3,(H,24,27)/t16?,17?,18-,19-,22-/m0/s1
InChIKeyYIUKBPRMNYSMKX-MRGFKWQHSA-N
XLogP2.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 644581
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 648847
1-Benzyl-5-ethyl-3-(2-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649253
1-Ethyl-3-(3-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 653820
1-Benzyl-3-(4-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217311
methyl (1S,3R,3aS,6aR)-5-ethyl-3-methyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892276
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892309
methyl (1S,3R,3aS,6aR)-1-[[acetyl(ethyl)amino]methyl]-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44247085
methyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892290
5-Ethyl-3-(3-fluoro-phenyl)-4,6-dioxo-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 651985
Ethyl 5-ethyl-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217421
(2R,5S)-1-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoyl)-pyrrolidine-2,5-dicarboxylic acid
CID 10346396

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate (CID 26407889) is methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate is CC[C@@]1(C(=O)OC)C[C@H](C(=O)NC2CCC(O)CC2)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is YIUKBPRMNYSMKX-MRGFKWQHSA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-4-22(21(28)29-3)13-18(20(27)24-16-9-11-17(26)12-10-16)19(25(22)2)14-5-7-15(23)8-6-14/h5-8,16-19,26H,4,9-13H2,1-3H3,(H,24,27)/t16?,17?,18-,19-,22-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 26407889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).