1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one

C16H22FNO3S — CID 91760096

IUPAC1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCSCc2ccc(F)cc2)C[C@@H]1O
InChIInChI=1S/C16H22FNO3S/c1-2-21-15-10-18(9-14(15)19)16(20)7-8-22-11-12-3-5-13(17)6-4-12/h3-6,14-15,19H,2,7-11H2,1H3/t14-,15-/m0/s1
InChIKeyVXSBOTWZHHOVOM-GJZGRUSLSA-N
MW327.42 g/mol
LogP2.06
Rot. Bonds7

About 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one

1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one (PubChem CID 91760096) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
PubChem CID91760096
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCSCc2ccc(F)cc2)C[C@@H]1O
InChIInChI=1S/C16H22FNO3S/c1-2-21-15-10-18(9-14(15)19)16(20)7-8-22-11-12-3-5-13(17)6-4-12/h3-6,14-15,19H,2,7-11H2,1H3/t14-,15-/m0/s1
InChIKeyVXSBOTWZHHOVOM-GJZGRUSLSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one (CID 91760096) is 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one is CCO[C@H]1CN(C(=O)CCSCc2ccc(F)cc2)C[C@@H]1O.
What is the InChIKey of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The InChIKey is VXSBOTWZHHOVOM-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-2-21-15-10-18(9-14(15)19)16(20)7-8-22-11-12-3-5-13(17)6-4-12/h3-6,14-15,19H,2,7-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one has a molecular weight of 327.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 91760096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).