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

C21H30FN3O5S — CID 155060216

IUPAC(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)C(CO[C@@H]2CC=C(c3cccc(F)c3)CC2)N1C(=O)O
InChIInChI=1S/C21H30FN3O5S/c1-14-11-19(23-31(28,29)24(2)3)20(25(14)21(26)27)13-30-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-7,12,14,18-20,23H,8-11,13H2,1-3H3,(H,26,27)/t14-,18-,19+,20?/m1/s1
InChIKeyVEFOBLYBTDIWAZ-VCZJPHHKSA-N
MW455.55 g/mol
LogP2.68
Rot. Bonds7

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

(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 155060216) has the molecular formula C21H30FN3O5S and a molecular weight of 455.55 g/mol. Its IUPAC name is (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
PubChem CID155060216
Molecular FormulaC21H30FN3O5S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC Name(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)C(CO[C@@H]2CC=C(c3cccc(F)c3)CC2)N1C(=O)O
InChIInChI=1S/C21H30FN3O5S/c1-14-11-19(23-31(28,29)24(2)3)20(25(14)21(26)27)13-30-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-7,12,14,18-20,23H,8-11,13H2,1-3H3,(H,26,27)/t14-,18-,19+,20?/m1/s1
InChIKeyVEFOBLYBTDIWAZ-VCZJPHHKSA-N
XLogP2.68
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045973
(2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622367
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine
CID 163199718
1-benzyl-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine
CID 170638454
(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046077
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 164762601
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid (CID 155060216) is (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)C(CO[C@@H]2CC=C(c3cccc(F)c3)CC2)N1C(=O)O.
What is the InChIKey of (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is VEFOBLYBTDIWAZ-VCZJPHHKSA-N. The full InChI is InChI=1S/C21H30FN3O5S/c1-14-11-19(23-31(28,29)24(2)3)20(25(14)21(26)27)13-30-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-7,12,14,18-20,23H,8-11,13H2,1-3H3,(H,26,27)/t14-,18-,19+,20?/m1/s1.
What are the key properties of (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 455.55 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155060216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).