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

C14H23ClN2O3S — CID 69336111

IUPACmethyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cnc(N2CC[C@H](OC(C)C)C2)s1.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-10(2)19-11-6-7-16(9-11)14-15-8-12(20-14)4-5-13(17)18-3;/h8,10-11H,4-7,9H2,1-3H3;1H/t11-;/m0./s1
InChIKeyDJKLQIMAHBTQQY-MERQFXBCSA-N
MW334.87 g/mol
LogP2.67
Rot. Bonds6

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

methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride (PubChem CID 69336111) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
PubChem CID69336111
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Namemethyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cnc(N2CC[C@H](OC(C)C)C2)s1.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-10(2)19-11-6-7-16(9-11)14-15-8-12(20-14)4-5-13(17)18-3;/h8,10-11H,4-7,9H2,1-3H3;1H/t11-;/m0./s1
InChIKeyDJKLQIMAHBTQQY-MERQFXBCSA-N
XLogP2.67
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.67
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-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride (CID 69336111) is methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride is COC(=O)CCc1cnc(N2CC[C@H](OC(C)C)C2)s1.Cl.
What is the InChIKey of methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
The InChIKey is DJKLQIMAHBTQQY-MERQFXBCSA-N. The full InChI is InChI=1S/C14H22N2O3S.ClH/c1-10(2)19-11-6-7-16(9-11)14-15-8-12(20-14)4-5-13(17)18-3;/h8,10-11H,4-7,9H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride?
methyl 3-[2-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride has a molecular weight of 334.87 g/mol, XLogP of 2.67, 6 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-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride is sourced from PubChem (CID 69336111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).