ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate

C12H18N2O2S — CID 63020839

IUPACethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1cnc(C)s1
InChIInChI=1S/C12H18N2O2S/c1-3-16-12(15)11-5-4-6-14(11)8-10-7-13-9(2)17-10/h7,11H,3-6,8H2,1-2H3
InChIKeyXHESHENDDGXNQW-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.98
Rot. Bonds4

About ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate

ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 63020839) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID63020839
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1cnc(C)s1
InChIInChI=1S/C12H18N2O2S/c1-3-16-12(15)11-5-4-6-14(11)8-10-7-13-9(2)17-10/h7,11H,3-6,8H2,1-2H3
InChIKeyXHESHENDDGXNQW-UHFFFAOYSA-N
XLogP1.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate (CID 63020839) is ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1cnc(C)s1.
What is the InChIKey of ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is XHESHENDDGXNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-16-12(15)11-5-4-6-14(11)8-10-7-13-9(2)17-10/h7,11H,3-6,8H2,1-2H3.
What are the key properties of ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 63020839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).