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

C15H23N3O3S — CID 51090958

IUPACtert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1nc(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C15H23N3O3S/c1-10-17-11(9-22-10)8-16-13(19)12-6-5-7-18(12)14(20)21-15(2,3)4/h9,12H,5-8H2,1-4H3,(H,16,19)/t12-/m0/s1
InChIKeyCRYONKGCMQUTGF-LBPRGKRZSA-N
MW325.43 g/mol
LogP2.47
Rot. Bonds3

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

tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 51090958) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID51090958
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nametert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1nc(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C15H23N3O3S/c1-10-17-11(9-22-10)8-16-13(19)12-6-5-7-18(12)14(20)21-15(2,3)4/h9,12H,5-8H2,1-4H3,(H,16,19)/t12-/m0/s1
InChIKeyCRYONKGCMQUTGF-LBPRGKRZSA-N
XLogP2.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-methyl-1-[4-(methylcarbamoyl)thiazol-2-yl]propyl]carbamate
CID 485043
Tert-butyl 2-(4-carbamoylthiazol-2-yl)pyrrolidine-1-carboxylate
CID 485046
N-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 47070623
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377169
Tert-butyl 4-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate
CID 56827319
N~1~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~1~-methyl-D-leucinamide
CID 56870438
2-(dimethylamino)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 71905849
tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate
CID 75434857
(2S)-1-acetyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 53519722
(2S)-1-acetyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 53522276
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 53525183
2-N,2-N-diethyl-1-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 71868297

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 51090958) is tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1nc(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CRYONKGCMQUTGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-10-17-11(9-22-10)8-16-13(19)12-6-5-7-18(12)14(20)21-15(2,3)4/h9,12H,5-8H2,1-4H3,(H,16,19)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51090958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).