(3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

C13H17FN2O4S — CID 110203501

IUPAC(3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1C(N)=O
InChIInChI=1S/C13H17FN2O4S/c1-20-8-9-6-16(7-10(9)13(15)17)21(18,19)12-5-3-2-4-11(12)14/h2-5,9-10H,6-8H2,1H3,(H2,15,17)/t9-,10+/m0/s1
InChIKeyDAFBVTFCZHQAQD-VHSXEESVSA-N
MW316.35 g/mol
LogP0.19
Rot. Bonds5

About (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203501) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203501
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name(3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1C(N)=O
InChIInChI=1S/C13H17FN2O4S/c1-20-8-9-6-16(7-10(9)13(15)17)21(18,19)12-5-3-2-4-11(12)14/h2-5,9-10H,6-8H2,1H3,(H2,15,17)/t9-,10+/m0/s1
InChIKeyDAFBVTFCZHQAQD-VHSXEESVSA-N
XLogP0.19
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203501) is (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is DAFBVTFCZHQAQD-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-20-8-9-6-16(7-10(9)13(15)17)21(18,19)12-5-3-2-4-11(12)14/h2-5,9-10H,6-8H2,1H3,(H2,15,17)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 316.35 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).