tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

C19H25N3O3S — CID 39966571

IUPACtert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1nc2ccccc2s1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-11-7-9-14(22)17(23)21(4)12-16-20-13-8-5-6-10-15(13)26-16/h5-6,8,10,14H,7,9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyWIIBNRAGJJVVLQ-AWEZNQCLSA-N
MW375.49 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 39966571) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID39966571
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nametert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1nc2ccccc2s1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-11-7-9-14(22)17(23)21(4)12-16-20-13-8-5-6-10-15(13)26-16/h5-6,8,10,14H,7,9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyWIIBNRAGJJVVLQ-AWEZNQCLSA-N
XLogP3.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 55942529
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001680
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 64824365
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286
tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
CID 68574795
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 119835338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 39966571) is tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is CN(Cc1nc2ccccc2s1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WIIBNRAGJJVVLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-11-7-9-14(22)17(23)21(4)12-16-20-13-8-5-6-10-15(13)26-16/h5-6,8,10,14H,7,9,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 39966571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).