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

C22H34FN3O5S — CID 154622444

IUPACmethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C22H34FN3O5S/c1-15-12-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-19-10-8-16(9-11-19)17-6-5-7-18(23)13-17/h5-7,13,15-16,19-21,24H,8-12,14H2,1-4H3/t15-,16?,19?,20+,21+/m1/s1
InChIKeyVRCBPPQSWQSLSW-PMKJGPCYSA-N
MW471.60 g/mol
LogP2.86
Rot. Bonds7

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

methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622444) has the molecular formula C22H34FN3O5S and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID154622444
Molecular FormulaC22H34FN3O5S
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C22H34FN3O5S/c1-15-12-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-19-10-8-16(9-11-19)17-6-5-7-18(23)13-17/h5-7,13,15-16,19-21,24H,8-12,14H2,1-4H3/t15-,16?,19?,20+,21+/m1/s1
InChIKeyVRCBPPQSWQSLSW-PMKJGPCYSA-N
XLogP2.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3S,5R)-2-[[(1S,3S,4S)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622463
methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622367
(2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155046047
(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155060216
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045973
(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
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 164762601
1-benzyl-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine
CID 170638454
methyl (2R,3S)-5-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054605

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 154622444) is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is VRCBPPQSWQSLSW-PMKJGPCYSA-N. The full InChI is InChI=1S/C22H34FN3O5S/c1-15-12-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-19-10-8-16(9-11-19)17-6-5-7-18(23)13-17/h5-7,13,15-16,19-21,24H,8-12,14H2,1-4H3/t15-,16?,19?,20+,21+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).