tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate

C14H21N3O3S — CID 95146585

IUPACtert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate
SMILESCn1ccs/c1=N\C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)20-13(19)17-7-5-6-10(17)11(18)15-12-16(4)8-9-21-12/h8-10H,5-7H2,1-4H3/b15-12-/t10-/m1/s1
InChIKeyJLNGCLWAUZGWLO-ZYUPPKHXSA-N
MW311.41 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95146585) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID95146585
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nametert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate
SMILESCn1ccs/c1=N\C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)20-13(19)17-7-5-6-10(17)11(18)15-12-16(4)8-9-21-12/h8-10H,5-7H2,1-4H3/b15-12-/t10-/m1/s1
InChIKeyJLNGCLWAUZGWLO-ZYUPPKHXSA-N
XLogP1.91
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate (CID 95146585) is tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate is Cn1ccs/c1=N\C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JLNGCLWAUZGWLO-ZYUPPKHXSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-14(2,3)20-13(19)17-7-5-6-10(17)11(18)15-12-16(4)8-9-21-12/h8-10H,5-7H2,1-4H3/b15-12-/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95146585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).