methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate

C23H35FN2O6S — CID 154622367

IUPACmethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
SMILESCOCCS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H35FN2O6S/c1-16-13-21(25-33(28,29)12-11-30-2)22(26(16)23(27)31-3)15-32-20-9-7-17(8-10-20)18-5-4-6-19(24)14-18/h4-6,14,16-17,20-22,25H,7-13,15H2,1-3H3/t16-,17?,20?,21+,22+/m1/s1
InChIKeyWWGPWCPYTPVDMD-ZXCPRBKDSA-N
MW486.61 g/mol
LogP3.03
Rot. Bonds9

About methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622367) has the molecular formula C23H35FN2O6S and a molecular weight of 486.61 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
PubChem CID154622367
Molecular FormulaC23H35FN2O6S
Molecular Weight486.61 g/mol
Exact Mass486.22
IUPAC Namemethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
SMILESCOCCS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H35FN2O6S/c1-16-13-21(25-33(28,29)12-11-30-2)22(26(16)23(27)31-3)15-32-20-9-7-17(8-10-20)18-5-4-6-19(24)14-18/h4-6,14,16-17,20-22,25H,7-13,15H2,1-3H3/t16-,17?,20?,21+,22+/m1/s1
InChIKeyWWGPWCPYTPVDMD-ZXCPRBKDSA-N
XLogP3.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
(2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
methyl (2R,3S,5R)-2-[[(1S,3S,4S)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622463
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
methyl (2R,3S,3aS,6aR)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methylsulfamoylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163757868
ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735021
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155046047
benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 166587280
methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154622487
methyl (2R,3S)-5-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054605
methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154622426
methyl (2R)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054706

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate (CID 154622367) is methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate is COCCS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is WWGPWCPYTPVDMD-ZXCPRBKDSA-N. The full InChI is InChI=1S/C23H35FN2O6S/c1-16-13-21(25-33(28,29)12-11-30-2)22(26(16)23(27)31-3)15-32-20-9-7-17(8-10-20)18-5-4-6-19(24)14-18/h4-6,14,16-17,20-22,25H,7-13,15H2,1-3H3/t16-,17?,20?,21+,22+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).