benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate

C21H20N2O3S — CID 25221049

IUPACbenzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESO=C(C[C@@H]1CCCN1C(=O)OCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C21H20N2O3S/c24-18(20-22-17-10-4-5-11-19(17)27-20)13-16-9-6-12-23(16)21(25)26-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m0/s1
InChIKeyOSTQXAVACSPVSM-INIZCTEOSA-N
MW380.47 g/mol
LogP4.67
Rot. Bonds5

About benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 25221049) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID25221049
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Namebenzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESO=C(C[C@@H]1CCCN1C(=O)OCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C21H20N2O3S/c24-18(20-22-17-10-4-5-11-19(17)27-20)13-16-9-6-12-23(16)21(25)26-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m0/s1
InChIKeyOSTQXAVACSPVSM-INIZCTEOSA-N
XLogP4.67
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
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benzyl (2R)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97166653
benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate
CID 11012572
2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 66564501
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
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CID 11605650

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 25221049) is benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate is O=C(C[C@@H]1CCCN1C(=O)OCc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is OSTQXAVACSPVSM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-18(20-22-17-10-4-5-11-19(17)27-20)13-16-9-6-12-23(16)21(25)26-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25221049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).