tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate

C15H25N3O2S — CID 107244411

IUPACtert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNCc1cncs1
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)18-8-4-5-12(18)6-7-16-9-13-10-17-11-21-13/h10-12,16H,4-9H2,1-3H3
InChIKeySQKDKHNRCQUACP-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244411) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107244411
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNCc1cncs1
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)18-8-4-5-12(18)6-7-16-9-13-10-17-11-21-13/h10-12,16H,4-9H2,1-3H3
InChIKeySQKDKHNRCQUACP-UHFFFAOYSA-N
XLogP3.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 71631448
tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173124
tert-butyl (2R)-2-[3-(1,3-thiazol-5-ylmethoxy)propyl]piperidine-1-carboxylate
CID 97173288
tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167526
tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244446
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244426
tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244606
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 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (CID 107244411) is tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCNCc1cncs1.
What is the InChIKey of tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is SQKDKHNRCQUACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)18-8-4-5-12(18)6-7-16-9-13-10-17-11-21-13/h10-12,16H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).