[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid

C18H18FN3O4S — CID 87951253

IUPAC[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid
SMILESO=C(O)NSC[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C18H18FN3O4S/c19-14-2-4-15(5-3-14)26-16-6-1-12(8-20-16)9-22-10-13(7-17(22)23)11-27-21-18(24)25/h1-6,8,13,21H,7,9-11H2,(H,24,25)/t13-/m1/s1
InChIKeyAHXZIDWIKVEJFY-CYBMUJFWSA-N
MW391.42 g/mol
LogP3.28
Rot. Bonds7

About [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid

[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid (PubChem CID 87951253) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid
PubChem CID87951253
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid
SMILESO=C(O)NSC[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C18H18FN3O4S/c19-14-2-4-15(5-3-14)26-16-6-1-12(8-20-16)9-22-10-13(7-17(22)23)11-27-21-18(24)25/h1-6,8,13,21H,7,9-11H2,(H,24,25)/t13-/m1/s1
InChIKeyAHXZIDWIKVEJFY-CYBMUJFWSA-N
XLogP3.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate
CID 87950842
4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid
CID 86599816
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 90964240
S-[[1-[(6-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666556
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667761
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398
(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
CID 98258923
ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 16919419
N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 40911335
3-[1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 166277453

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid?
The IUPAC name of [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid (CID 87951253) is [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid.
What is the SMILES notation for [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid?
The canonical SMILES for [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid is O=C(O)NSC[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1.
What is the InChIKey of [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid?
The InChIKey is AHXZIDWIKVEJFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c19-14-2-4-15(5-3-14)26-16-6-1-12(8-20-16)9-22-10-13(7-17(22)23)11-27-21-18(24)25/h1-6,8,13,21H,7,9-11H2,(H,24,25)/t13-/m1/s1.
What are the key properties of [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid?
[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid has a molecular weight of 391.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid is sourced from PubChem (CID 87951253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).