methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C16H25N3O3S — CID 95598034

IUPACmethyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H]1C(=O)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)12-10-23-13(18-12)7-8-17-14(20)11-6-5-9-19(11)15(21)22-4/h10-11H,5-9H2,1-4H3,(H,17,20)/t11-/m1/s1
InChIKeyOKKPVSKQYUTNMV-LLVKDONJSA-N
MW339.46 g/mol
LogP2.33
Rot. Bonds4

About methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95598034) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID95598034
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Namemethyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H]1C(=O)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)12-10-23-13(18-12)7-8-17-14(20)11-6-5-9-19(11)15(21)22-4/h10-11H,5-9H2,1-4H3,(H,17,20)/t11-/m1/s1
InChIKeyOKKPVSKQYUTNMV-LLVKDONJSA-N
XLogP2.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 95598721
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 56827253
3-amino-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119878944
(3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 96557631
tert-butyl 2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 110632769
benzyl (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 24739662
methyl 2-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propylcarbamoyl]piperidine-1-carboxylate
CID 91784960
1-amino-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119878948
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 95598021
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 91763287
methyl (2S)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 137148249

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 95598034) is methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC[C@@H]1C(=O)NCCc1nc(C(C)(C)C)cs1.
What is the InChIKey of methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OKKPVSKQYUTNMV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16(2,3)12-10-23-13(18-12)7-8-17-14(20)11-6-5-9-19(11)15(21)22-4/h10-11H,5-9H2,1-4H3,(H,17,20)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95598034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).