propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C20H38N2O5S — CID 154681456

IUPACpropan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C(C)CC(NS(C)(=O)=O)C1COC1CCC(C(C)C)CC1
InChIInChI=1S/C20H38N2O5S/c1-13(2)16-7-9-17(10-8-16)26-12-19-18(21-28(6,24)25)11-15(5)22(19)20(23)27-14(3)4/h13-19,21H,7-12H2,1-6H3
InChIKeyGQZYIMFHWQRVQY-UHFFFAOYSA-N
MW418.60 g/mol
LogP3.14
Rot. Bonds7

About propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 154681456) has the molecular formula C20H38N2O5S and a molecular weight of 418.60 g/mol. Its IUPAC name is propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID154681456
Molecular FormulaC20H38N2O5S
Molecular Weight418.60 g/mol
Exact Mass418.25
IUPAC Namepropan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C(C)CC(NS(C)(=O)=O)C1COC1CCC(C(C)C)CC1
InChIInChI=1S/C20H38N2O5S/c1-13(2)16-7-9-17(10-8-16)26-12-19-18(21-28(6,24)25)11-15(5)22(19)20(23)27-14(3)4/h13-19,21H,7-12H2,1-6H3
InChIKeyGQZYIMFHWQRVQY-UHFFFAOYSA-N
XLogP3.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3R,5S)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054637
2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine
CID 163199718
propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782550
propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782526
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxamide
CID 130310170
methyl (2R,3S,5R)-2-[[(1R,3R,4R)-3,4-dimethyl-4-pyrimidin-2-ylcyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
CID 174072025
N-[1-(oxetane-3-carbonyl)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310402
2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
CID 162782542
methyl (2R,3S)-5-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054605
N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 140802370
(2,2-difluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
CID 162782442
(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045997

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 154681456) is propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)OC(=O)N1C(C)CC(NS(C)(=O)=O)C1COC1CCC(C(C)C)CC1.
What is the InChIKey of propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is GQZYIMFHWQRVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O5S/c1-13(2)16-7-9-17(10-8-16)26-12-19-18(21-28(6,24)25)11-15(5)22(19)20(23)27-14(3)4/h13-19,21H,7-12H2,1-6H3.
What are the key properties of propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 418.60 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154681456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).