methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate

C15H22N2O4S — CID 170950850

IUPACmethyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-6-5-10(9-17)7-12-16-8-11(22-12)13(18)20-4/h8,10H,5-7,9H2,1-4H3/t10-/m0/s1
InChIKeyGCWVERHDOFHFTC-JTQLQIEISA-N
MW326.42 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate

methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 170950850) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
PubChem CID170950850
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-6-5-10(9-17)7-12-16-8-11(22-12)13(18)20-4/h8,10H,5-7,9H2,1-4H3/t10-/m0/s1
InChIKeyGCWVERHDOFHFTC-JTQLQIEISA-N
XLogP2.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 161346804
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
CID 97171383
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 71633620
tert-butyl 3-[[[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71630223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate (CID 170950850) is methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is GCWVERHDOFHFTC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-6-5-10(9-17)7-12-16-8-11(22-12)13(18)20-4/h8,10H,5-7,9H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170950850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).