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

C23H34FN3O5S — CID 163757868

IUPACmethyl (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
SMILESCNS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H34FN3O5S/c1-25-33(29,30)26-22-19-7-4-8-20(19)27(23(28)31-2)21(22)14-32-18-11-9-15(10-12-18)16-5-3-6-17(24)13-16/h3,5-6,13,15,18-22,25-26H,4,7-12,14H2,1-2H3/t15?,18?,19-,20+,21-,22-/m0/s1
InChIKeyLVQMVVZYTLUFHP-CPDKOKCRSA-N
MW483.61 g/mol
LogP2.91
Rot. Bonds7

About 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

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 (PubChem CID 163757868) has the molecular formula C23H34FN3O5S and a molecular weight of 483.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163757868
Molecular FormulaC23H34FN3O5S
Molecular Weight483.61 g/mol
Exact Mass483.22
IUPAC Namemethyl (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
SMILESCNS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H34FN3O5S/c1-25-33(29,30)26-22-19-7-4-8-20(19)27(23(28)31-2)21(22)14-32-18-11-9-15(10-12-18)16-5-3-6-17(24)13-16/h3,5-6,13,15,18-22,25-26H,4,7-12,14H2,1-2H3/t15?,18?,19-,20+,21-,22-/m0/s1
InChIKeyLVQMVVZYTLUFHP-CPDKOKCRSA-N
XLogP2.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of 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?
The InChIKey is LVQMVVZYTLUFHP-CPDKOKCRSA-N. The full InChI is InChI=1S/C23H34FN3O5S/c1-25-33(29,30)26-22-19-7-4-8-20(19)27(23(28)31-2)21(22)14-32-18-11-9-15(10-12-18)16-5-3-6-17(24)13-16/h3,5-6,13,15,18-22,25-26H,4,7-12,14H2,1-2H3/t15?,18?,19-,20+,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.61 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163757868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).