tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate

C13H21N3O3S — CID 91820808

IUPACtert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NC1=NCCS1
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)19-12(18)16-7-4-5-9(16)10(17)15-11-14-6-8-20-11/h9H,4-8H2,1-3H3,(H,14,15,17)
InChIKeyLLSBUABBNCNQHQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.60
Rot. Bonds1

About tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 91820808) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID91820808
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NC1=NCCS1
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)19-12(18)16-7-4-5-9(16)10(17)15-11-14-6-8-20-11/h9H,4-8H2,1-3H3,(H,14,15,17)
InChIKeyLLSBUABBNCNQHQ-UHFFFAOYSA-N
XLogP1.60
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
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CID 36765757
tert-butyl 2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 51079392
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
CID 174205004
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
2-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 12990507
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 68786586
tert-butyl 2-(5,6-dihydro-4H-1,3-thiazin-2-yl)pyrrolidine-1-carboxylate
CID 102455285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate (CID 91820808) is tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NC1=NCCS1.
What is the InChIKey of tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is LLSBUABBNCNQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-13(2,3)19-12(18)16-7-4-5-9(16)10(17)15-11-14-6-8-20-11/h9H,4-8H2,1-3H3,(H,14,15,17).
What are the key properties of tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91820808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).