tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate

C15H25N3O2S — CID 86811551

IUPACtert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCc1ncsc1CNCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25N3O2S/c1-11-13(21-10-17-11)8-16-7-12-5-6-18(9-12)14(19)20-15(2,3)4/h10,12,16H,5-9H2,1-4H3
InChIKeyLRXVXLVBHURDTH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 86811551) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID86811551
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCc1ncsc1CNCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25N3O2S/c1-11-13(21-10-17-11)8-16-7-12-5-6-18(9-12)14(19)20-15(2,3)4/h10,12,16H,5-9H2,1-4H3
InChIKeyLRXVXLVBHURDTH-UHFFFAOYSA-N
XLogP2.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 2-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103698775
tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107242512
tert-butyl 4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidine-1-carboxylate
CID 104928470
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3R)-3-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168288
tert-butyl 3-[[[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71630223
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 71630236
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103851501
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 86811551) is tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate is Cc1ncsc1CNCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LRXVXLVBHURDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11-13(21-10-17-11)8-16-7-12-5-6-18(9-12)14(19)20-15(2,3)4/h10,12,16H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86811551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).