propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate

C18H28N2O5S — CID 168870611

IUPACpropan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(C2CC(C)N(C(=O)OC(C)C)C2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O5S/c1-13(2)25-18(21)19-12-16(10-14(19)3)20(26(5,22)23)11-15-6-8-17(24-4)9-7-15/h6-9,13-14,16H,10-12H2,1-5H3
InChIKeyHFPFOLKHNUKRAP-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.46
Rot. Bonds6

About propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate

propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 168870611) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate
PubChem CID168870611
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Namepropan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(C2CC(C)N(C(=O)OC(C)C)C2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O5S/c1-13(2)25-18(21)19-12-16(10-14(19)3)20(26(5,22)23)11-15-6-8-17(24-4)9-7-15/h6-9,13-14,16H,10-12H2,1-5H3
InChIKeyHFPFOLKHNUKRAP-UHFFFAOYSA-N
XLogP2.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 155046025
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 10121172
N,N-bis[(4-methoxyphenyl)methyl]-1-oxo-1-pyrrolidin-1-ylpropane-2-sulfonamide
CID 122701248
methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
CID 162782381
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91923125
2-[cyclohexyl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546228
propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 162782406
N-cyclopropyl-2-(methanesulfonamido)-N-[(4-methoxyphenyl)methyl]acetamide
CID 75462168

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate (CID 168870611) is propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate is COc1ccc(CN(C2CC(C)N(C(=O)OC(C)C)C2)S(C)(=O)=O)cc1.
What is the InChIKey of propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is HFPFOLKHNUKRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-13(2)25-18(21)19-12-16(10-14(19)3)20(26(5,22)23)11-15-6-8-17(24-4)9-7-15/h6-9,13-14,16H,10-12H2,1-5H3.
What are the key properties of propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate?
propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 168870611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).