(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol

C13H18FN3O4S — CID 149125751

IUPAC(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
SMILESNC/C(=C\F)COc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cn1
InChIInChI=1S/C13H18FN3O4S/c14-5-10(6-15)9-21-13-2-1-12(7-16-13)22(19,20)17-4-3-11(18)8-17/h1-2,5,7,11,18H,3-4,6,8-9,15H2/b10-5+/t11-/m0/s1
InChIKeyRAWCASABFWZJCL-UAWPZABVSA-N
MW331.37 g/mol
LogP0.03
Rot. Bonds6

About (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol

(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol (PubChem CID 149125751) has the molecular formula C13H18FN3O4S and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
PubChem CID149125751
Molecular FormulaC13H18FN3O4S
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC Name(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
SMILESNC/C(=C\F)COc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cn1
InChIInChI=1S/C13H18FN3O4S/c14-5-10(6-15)9-21-13-2-1-12(7-16-13)22(19,20)17-4-3-11(18)8-17/h1-2,5,7,11,18H,3-4,6,8-9,15H2/b10-5+/t11-/m0/s1
InChIKeyRAWCASABFWZJCL-UAWPZABVSA-N
XLogP0.03
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol (CID 149125751) is (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol is NC/C(=C\F)COc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cn1.
What is the InChIKey of (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The InChIKey is RAWCASABFWZJCL-UAWPZABVSA-N. The full InChI is InChI=1S/C13H18FN3O4S/c14-5-10(6-15)9-21-13-2-1-12(7-16-13)22(19,20)17-4-3-11(18)8-17/h1-2,5,7,11,18H,3-4,6,8-9,15H2/b10-5+/t11-/m0/s1.
What are the key properties of (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol has a molecular weight of 331.37 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 149125751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).