(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid

C16H28F3N3O5S — CID 155045997

IUPAC(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(C(F)(F)F)CC2)N1C(=O)O
InChIInChI=1S/C16H28F3N3O5S/c1-10-8-13(20-28(25,26)21(2)3)14(22(10)15(23)24)9-27-12-6-4-11(5-7-12)16(17,18)19/h10-14,20H,4-9H2,1-3H3,(H,23,24)/t10-,11?,12?,13+,14+/m1/s1
InChIKeyCDJAXEUXJCRTGB-JKZOPUQSSA-N
MW431.48 g/mol
LogP2.03
Rot. Bonds6

About (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid

(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 155045997) has the molecular formula C16H28F3N3O5S and a molecular weight of 431.48 g/mol. Its IUPAC name is (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID155045997
Molecular FormulaC16H28F3N3O5S
Molecular Weight431.48 g/mol
Exact Mass431.17
IUPAC Name(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(C(F)(F)F)CC2)N1C(=O)O
InChIInChI=1S/C16H28F3N3O5S/c1-10-8-13(20-28(25,26)21(2)3)14(22(10)15(23)24)9-27-12-6-4-11(5-7-12)16(17,18)19/h10-14,20H,4-9H2,1-3H3,(H,23,24)/t10-,11?,12?,13+,14+/m1/s1
InChIKeyCDJAXEUXJCRTGB-JKZOPUQSSA-N
XLogP2.03
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045973
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,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155046047
(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155060216
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
methyl (2R,3S,5R)-2-[[(1S,3S,4S)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622463
(2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
ethyl (2S,3R,5S)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054637
propan-2-yl 3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154681456
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034
(2R)-1-acetyl-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine
CID 130336178
cis-(1R,3S)-1-(dimethylsulfamoylamino)-3-(trifluoromethyl)cyclohexane
CID 95286792

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 155045997) is (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(C(F)(F)F)CC2)N1C(=O)O.
What is the InChIKey of (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CDJAXEUXJCRTGB-JKZOPUQSSA-N. The full InChI is InChI=1S/C16H28F3N3O5S/c1-10-8-13(20-28(25,26)21(2)3)14(22(10)15(23)24)9-27-12-6-4-11(5-7-12)16(17,18)19/h10-14,20H,4-9H2,1-3H3,(H,23,24)/t10-,11?,12?,13+,14+/m1/s1.
What are the key properties of (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid?
(2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 431.48 g/mol, XLogP of 2.03, 6 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)-5-methyl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155045997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).