ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate

C15H16N2O3S — CID 122143740

IUPACethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H16N2O3S/c1-2-20-15(19)11-7-5-9-17(11)14(18)13-16-10-6-3-4-8-12(10)21-13/h3-4,6,8,11H,2,5,7,9H2,1H3/t11-/m1/s1
InChIKeyQBEHVXNUPGFZAZ-LLVKDONJSA-N
MW304.37 g/mol
LogP2.46
Rot. Bonds3

About ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate

ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 122143740) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID122143740
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H16N2O3S/c1-2-20-15(19)11-7-5-9-17(11)14(18)13-16-10-6-3-4-8-12(10)21-13/h3-4,6,8,11H,2,5,7,9H2,1H3/t11-/m1/s1
InChIKeyQBEHVXNUPGFZAZ-LLVKDONJSA-N
XLogP2.46
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate
CID 18721820
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
CID 97354966
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005656
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
ethyl 1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 55006109
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
ethyl (2R)-1-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]pyrrolidine-2-carboxylate
CID 97260222
ethyl 1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005584

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate (CID 122143740) is ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1C(=O)c1nc2ccccc2s1.
What is the InChIKey of ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is QBEHVXNUPGFZAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-20-15(19)11-7-5-9-17(11)14(18)13-16-10-6-3-4-8-12(10)21-13/h3-4,6,8,11H,2,5,7,9H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate?
ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 122143740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).