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

C21H32FN3O5S — CID 155045973

IUPAC(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(c3ccccc3F)CC2)N1C(=O)O
InChIInChI=1S/C21H32FN3O5S/c1-14-12-19(23-31(28,29)24(2)3)20(25(14)21(26)27)13-30-16-10-8-15(9-11-16)17-6-4-5-7-18(17)22/h4-7,14-16,19-20,23H,8-13H2,1-3H3,(H,26,27)/t14-,15?,16?,19+,20+/m1/s1
InChIKeyXWYDCCKKIWSJKS-OWVLQHOSSA-N
MW457.57 g/mol
LogP2.77
Rot. Bonds7

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

(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 155045973) has the molecular formula C21H32FN3O5S and a molecular weight of 457.57 g/mol. Its IUPAC name is (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
PubChem CID155045973
Molecular FormulaC21H32FN3O5S
Molecular Weight457.57 g/mol
Exact Mass457.20
IUPAC Name(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(c3ccccc3F)CC2)N1C(=O)O
InChIInChI=1S/C21H32FN3O5S/c1-14-12-19(23-31(28,29)24(2)3)20(25(14)21(26)27)13-30-16-10-8-15(9-11-16)17-6-4-5-7-18(17)22/h4-7,14-16,19-20,23H,8-13H2,1-3H3,(H,26,27)/t14-,15?,16?,19+,20+/m1/s1
InChIKeyXWYDCCKKIWSJKS-OWVLQHOSSA-N
XLogP2.77
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045997
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155046047
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
(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-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
methyl (2R,3S,5R)-2-[[(1S,3S,4S)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622463
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293
2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine
CID 163199718
(2R)-1-acetyl-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine
CID 130336178
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 164762601
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid (CID 155045973) is (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(c3ccccc3F)CC2)N1C(=O)O.
What is the InChIKey of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is XWYDCCKKIWSJKS-OWVLQHOSSA-N. The full InChI is InChI=1S/C21H32FN3O5S/c1-14-12-19(23-31(28,29)24(2)3)20(25(14)21(26)27)13-30-16-10-8-15(9-11-16)17-6-4-5-7-18(17)22/h4-7,14-16,19-20,23H,8-13H2,1-3H3,(H,26,27)/t14-,15?,16?,19+,20+/m1/s1.
What are the key properties of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155045973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).