2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C14H25N5O4S — CID 118779591

IUPAC2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCN(C)S(=O)(=O)CCCN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1
InChIInChI=1S/C14H25N5O4S/c1-17(2)24(22,23)6-4-5-19-8-11(7-14(20)21)12(9-19)13-10-18(3)16-15-13/h10-12H,4-9H2,1-3H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyUTNLYFSSTAJQFX-NWDGAFQWSA-N
MW359.45 g/mol
LogP-0.41
Rot. Bonds8

About 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118779591) has the molecular formula C14H25N5O4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118779591
Molecular FormulaC14H25N5O4S
Molecular Weight359.45 g/mol
Exact Mass359.16
IUPAC Name2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCN(C)S(=O)(=O)CCCN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1
InChIInChI=1S/C14H25N5O4S/c1-17(2)24(22,23)6-4-5-19-8-11(7-14(20)21)12(9-19)13-10-18(3)16-15-13/h10-12H,4-9H2,1-3H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyUTNLYFSSTAJQFX-NWDGAFQWSA-N
XLogP-0.41
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118779591) is 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is CN(C)S(=O)(=O)CCCN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1.
What is the InChIKey of 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is UTNLYFSSTAJQFX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25N5O4S/c1-17(2)24(22,23)6-4-5-19-8-11(7-14(20)21)12(9-19)13-10-18(3)16-15-13/h10-12H,4-9H2,1-3H3,(H,20,21)/t11-,12+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 359.45 g/mol, XLogP of -0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118779591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).