methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate

C12H17NO2S — CID 129231878

IUPACmethyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(C(C)c2nccs2)C1
InChIInChI=1S/C12H17NO2S/c1-8(11-13-5-6-16-11)9-3-4-10(7-9)12(14)15-2/h5-6,8-10H,3-4,7H2,1-2H3/t8?,9?,10-/m0/s1
InChIKeyXQONDUZBEXPKQK-RTBKNWGFSA-N
MW239.34 g/mol
LogP2.84
Rot. Bonds3

About methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate

methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate (PubChem CID 129231878) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate
PubChem CID129231878
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(C(C)c2nccs2)C1
InChIInChI=1S/C12H17NO2S/c1-8(11-13-5-6-16-11)9-3-4-10(7-9)12(14)15-2/h5-6,8-10H,3-4,7H2,1-2H3/t8?,9?,10-/m0/s1
InChIKeyXQONDUZBEXPKQK-RTBKNWGFSA-N
XLogP2.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate (CID 129231878) is methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate is COC(=O)[C@H]1CCC(C(C)c2nccs2)C1.
What is the InChIKey of methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate?
The InChIKey is XQONDUZBEXPKQK-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(11-13-5-6-16-11)9-3-4-10(7-9)12(14)15-2/h5-6,8-10H,3-4,7H2,1-2H3/t8?,9?,10-/m0/s1.
What are the key properties of methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate?
methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 129231878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).