methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate

C11H15FN2O2S — CID 69336184

IUPACmethyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CC[C@H](F)C2)s1
InChIInChI=1S/C11H15FN2O2S/c1-16-10(15)3-2-9-6-13-11(17-9)14-5-4-8(12)7-14/h6,8H,2-5,7H2,1H3/t8-/m0/s1
InChIKeyMQHGPBDZGCDUND-QMMMGPOBSA-N
MW258.32 g/mol
LogP1.80
Rot. Bonds4

About methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 69336184) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID69336184
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Namemethyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CC[C@H](F)C2)s1
InChIInChI=1S/C11H15FN2O2S/c1-16-10(15)3-2-9-6-13-11(17-9)14-5-4-8(12)7-14/h6,8H,2-5,7H2,1H3/t8-/m0/s1
InChIKeyMQHGPBDZGCDUND-QMMMGPOBSA-N
XLogP1.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate (CID 69336184) is methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc(N2CC[C@H](F)C2)s1.
What is the InChIKey of methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is MQHGPBDZGCDUND-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-16-10(15)3-2-9-6-13-11(17-9)14-5-4-8(12)7-14/h6,8H,2-5,7H2,1H3/t8-/m0/s1.
What are the key properties of methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 258.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 69336184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).