butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate

C16H20N2O2S — CID 95724560

IUPACbutyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H20N2O2S/c1-2-3-11-20-16(19)18-10-6-8-13(18)15-17-12-7-4-5-9-14(12)21-15/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3/t13-/m0/s1
InChIKeyKWGYSUVBNHUZDL-ZDUSSCGKSA-N
MW304.42 g/mol
LogP4.37
Rot. Bonds4

About butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate

butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 95724560) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID95724560
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namebutyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H20N2O2S/c1-2-3-11-20-16(19)18-10-6-8-13(18)15-17-12-7-4-5-9-14(12)21-15/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3/t13-/m0/s1
InChIKeyKWGYSUVBNHUZDL-ZDUSSCGKSA-N
XLogP4.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
CID 78823435
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87680112
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-methoxybutyl)piperidine-1-carboxamide
CID 94172156
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate (CID 95724560) is butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is KWGYSUVBNHUZDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-3-11-20-16(19)18-10-6-8-13(18)15-17-12-7-4-5-9-14(12)21-15/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate?
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 95724560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).