methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C21H33N3O5S — CID 155054606

IUPACmethyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H33N3O5S/c1-15-13-19(23-30(26,27)22-2)20(24(15)21(25)28-3)14-29-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,15,17-20,22-23H,9-14H2,1-3H3/t15-,17?,18?,19+,20+/m1/s1
InChIKeyYLAIOQORXCTCRG-OUDVLWQGSA-N
MW439.58 g/mol
LogP2.38
Rot. Bonds7

About methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 155054606) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID155054606
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Namemethyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H33N3O5S/c1-15-13-19(23-30(26,27)22-2)20(24(15)21(25)28-3)14-29-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,15,17-20,22-23H,9-14H2,1-3H3/t15-,17?,18?,19+,20+/m1/s1
InChIKeyYLAIOQORXCTCRG-OUDVLWQGSA-N
XLogP2.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 155054606) is methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is CNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is YLAIOQORXCTCRG-OUDVLWQGSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-15-13-19(23-30(26,27)22-2)20(24(15)21(25)28-3)14-29-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,15,17-20,22-23H,9-14H2,1-3H3/t15-,17?,18?,19+,20+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-5-methyl-3-(methylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155054606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).