tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate

C15H25N3O2S — CID 97167526

IUPACtert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cncs1)C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)18-7-5-6-12(18)9-17(4)10-13-8-16-11-21-13/h8,11-12H,5-7,9-10H2,1-4H3/t12-/m1/s1
InChIKeyLKRPIAZKRSOFRM-GFCCVEGCSA-N
MW311.45 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97167526) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97167526
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cncs1)C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)18-7-5-6-12(18)9-17(4)10-13-8-16-11-21-13/h8,11-12H,5-7,9-10H2,1-4H3/t12-/m1/s1
InChIKeyLKRPIAZKRSOFRM-GFCCVEGCSA-N
XLogP2.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 97167380
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CID 71631448
tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173124
tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173854
tert-butyl (2R)-2-(1,3-thiazol-5-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97173735
tert-butyl (2R)-2-[3-(1,3-thiazol-5-ylmethoxy)propyl]piperidine-1-carboxylate
CID 97173288
tert-butyl 2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71633264
tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167227
tert-butyl 2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647567
tert-butyl 2-[[methyl(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647694
tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate
CID 104865992

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate (CID 97167526) is tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate is CN(Cc1cncs1)C[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LKRPIAZKRSOFRM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)18-7-5-6-12(18)9-17(4)10-13-8-16-11-21-13/h8,11-12H,5-7,9-10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97167526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).