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

C11H16ClFN2O2S — CID 69336183

IUPACmethyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cnc(N2CC[C@H](F)C2)s1.Cl
InChIInChI=1S/C11H15FN2O2S.ClH/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;1H/t8-;/m0./s1
InChIKeyKJZJBKUABSYIPQ-QRPNPIFTSA-N
MW294.78 g/mol
LogP2.22
Rot. Bonds4

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

methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride (PubChem CID 69336183) has the molecular formula C11H16ClFN2O2S and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
PubChem CID69336183
Molecular FormulaC11H16ClFN2O2S
Molecular Weight294.78 g/mol
Exact Mass294.06
IUPAC Namemethyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cnc(N2CC[C@H](F)C2)s1.Cl
InChIInChI=1S/C11H15FN2O2S.ClH/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;1H/t8-;/m0./s1
InChIKeyKJZJBKUABSYIPQ-QRPNPIFTSA-N
XLogP2.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.22
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;hydrochloride?
The IUPAC name of methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride (CID 69336183) is methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride is COC(=O)CCc1cnc(N2CC[C@H](F)C2)s1.Cl.
What is the InChIKey of methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
The InChIKey is KJZJBKUABSYIPQ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15FN2O2S.ClH/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;1H/t8-;/m0./s1.
What are the key properties of methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 2.22, 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;hydrochloride is sourced from PubChem (CID 69336183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).