methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate

C12H19N3O2S — CID 120903991

IUPACmethyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(Cc2cnc(N)s2)C[C@H]1C
InChIInChI=1S/C12H19N3O2S/c1-8-5-15(6-9-4-14-11(13)18-9)7-12(8,2)10(16)17-3/h4,8H,5-7H2,1-3H3,(H2,13,14)/t8-,12-/m1/s1
InChIKeyFLILTXBPSFJDCC-PRHODGIISA-N
MW269.37 g/mol
LogP1.36
Rot. Bonds3

About methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate

methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate (PubChem CID 120903991) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate
PubChem CID120903991
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(Cc2cnc(N)s2)C[C@H]1C
InChIInChI=1S/C12H19N3O2S/c1-8-5-15(6-9-4-14-11(13)18-9)7-12(8,2)10(16)17-3/h4,8H,5-7H2,1-3H3,(H2,13,14)/t8-,12-/m1/s1
InChIKeyFLILTXBPSFJDCC-PRHODGIISA-N
XLogP1.36
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
5-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903964
5-[(3,3-difluoro-4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903924
5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 79771816
5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120897925
2-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]ethanol
CID 120904205
methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpyrrolidine-3-carboxylate;hydrochloride
CID 120905407
5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903163
5-[(2-methylthiomorpholin-4-yl)methyl]-1,3-thiazol-2-amine
CID 115882742
methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate
CID 120849440
methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
CID 120899411
N-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-3-yl]butanamide
CID 120899494

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate (CID 120903991) is methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CN(Cc2cnc(N)s2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The InChIKey is FLILTXBPSFJDCC-PRHODGIISA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-5-15(6-9-4-14-11(13)18-9)7-12(8,2)10(16)17-3/h4,8H,5-7H2,1-3H3,(H2,13,14)/t8-,12-/m1/s1.
What are the key properties of methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 120903991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).