(3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N4O5S — CID 120951306

IUPAC(3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cnc(S(=O)(=O)NCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C12H15F3N4O5S/c1-18-5-9(16-6-18)25(23,24)17-2-10(20)19-3-7(11(21)22)8(4-19)12(13,14)15/h5-8,17H,2-4H2,1H3,(H,21,22)/t7-,8-/m1/s1
InChIKeyGUBYTCIQGJJJGZ-HTQZYQBOSA-N
MW384.34 g/mol
LogP-0.58
Rot. Bonds5

About (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951306) has the molecular formula C12H15F3N4O5S and a molecular weight of 384.34 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951306
Molecular FormulaC12H15F3N4O5S
Molecular Weight384.34 g/mol
Exact Mass384.07
IUPAC Name(3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cnc(S(=O)(=O)NCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C12H15F3N4O5S/c1-18-5-9(16-6-18)25(23,24)17-2-10(20)19-3-7(11(21)22)8(4-19)12(13,14)15/h5-8,17H,2-4H2,1H3,(H,21,22)/t7-,8-/m1/s1
InChIKeyGUBYTCIQGJJJGZ-HTQZYQBOSA-N
XLogP-0.58
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951306) is (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cnc(S(=O)(=O)NCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GUBYTCIQGJJJGZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H15F3N4O5S/c1-18-5-9(16-6-18)25(23,24)17-2-10(20)19-3-7(11(21)22)8(4-19)12(13,14)15/h5-8,17H,2-4H2,1H3,(H,21,22)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.34 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).