ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate

C10H18FNO3S — CID 129391518

IUPACethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)[S@](=O)N1CC[C@@H](F)C1
InChIInChI=1S/C10H18FNO3S/c1-4-15-9(13)10(2,3)16(14)12-6-5-8(11)7-12/h8H,4-7H2,1-3H3/t8-,16+/m1/s1
InChIKeyADDQZSCRUVYVSD-BCTVWOGZSA-N
MW251.32 g/mol
LogP1.04
Rot. Bonds4

About ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate

ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate (PubChem CID 129391518) has the molecular formula C10H18FNO3S and a molecular weight of 251.32 g/mol. Its IUPAC name is ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate
PubChem CID129391518
Molecular FormulaC10H18FNO3S
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Nameethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)[S@](=O)N1CC[C@@H](F)C1
InChIInChI=1S/C10H18FNO3S/c1-4-15-9(13)10(2,3)16(14)12-6-5-8(11)7-12/h8H,4-7H2,1-3H3/t8-,16+/m1/s1
InChIKeyADDQZSCRUVYVSD-BCTVWOGZSA-N
XLogP1.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate (CID 129391518) is ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate is CCOC(=O)C(C)(C)[S@](=O)N1CC[C@@H](F)C1.
What is the InChIKey of ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate?
The InChIKey is ADDQZSCRUVYVSD-BCTVWOGZSA-N. The full InChI is InChI=1S/C10H18FNO3S/c1-4-15-9(13)10(2,3)16(14)12-6-5-8(11)7-12/h8H,4-7H2,1-3H3/t8-,16+/m1/s1.
What are the key properties of ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate?
ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate has a molecular weight of 251.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(S)-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl]-2-methylpropanoate is sourced from PubChem (CID 129391518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).