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

C12H19ClN2O3S — CID 69335448

IUPACmethyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cnc(N2CC[C@H](OC)C2)s1.Cl
InChIInChI=1S/C12H18N2O3S.ClH/c1-16-9-5-6-14(8-9)12-13-7-10(18-12)3-4-11(15)17-2;/h7,9H,3-6,8H2,1-2H3;1H/t9-;/m0./s1
InChIKeyIDXVMYHXCHOHNQ-FVGYRXGTSA-N
MW306.81 g/mol
LogP1.90
Rot. Bonds5

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

methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride (PubChem CID 69335448) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
PubChem CID69335448
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC Namemethyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cnc(N2CC[C@H](OC)C2)s1.Cl
InChIInChI=1S/C12H18N2O3S.ClH/c1-16-9-5-6-14(8-9)12-13-7-10(18-12)3-4-11(15)17-2;/h7,9H,3-6,8H2,1-2H3;1H/t9-;/m0./s1
InChIKeyIDXVMYHXCHOHNQ-FVGYRXGTSA-N
XLogP1.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride (CID 69335448) is methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride is COC(=O)CCc1cnc(N2CC[C@H](OC)C2)s1.Cl.
What is the InChIKey of methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
The InChIKey is IDXVMYHXCHOHNQ-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H18N2O3S.ClH/c1-16-9-5-6-14(8-9)12-13-7-10(18-12)3-4-11(15)17-2;/h7,9H,3-6,8H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride has a molecular weight of 306.81 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride is sourced from PubChem (CID 69335448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).