tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate

C19H24N2O2S — CID 134789196

IUPACtert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2cccc(-c3cccs3)c2)C1
InChIInChI=1S/C19H24N2O2S/c1-19(2,3)23-18(22)21-12-16(13-21)20-11-14-6-4-7-15(10-14)17-8-5-9-24-17/h4-10,16,20H,11-13H2,1-3H3
InChIKeyZWNCEMZKAHMENW-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate (PubChem CID 134789196) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate
PubChem CID134789196
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Nametert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2cccc(-c3cccs3)c2)C1
InChIInChI=1S/C19H24N2O2S/c1-19(2,3)23-18(22)21-12-16(13-21)20-11-14-6-4-7-15(10-14)17-8-5-9-24-17/h4-10,16,20H,11-13H2,1-3H3
InChIKeyZWNCEMZKAHMENW-UHFFFAOYSA-N
XLogP4.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
N-[3-methyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidin-3-yl]acetamide
CID 134806305
N'-(1-phenylethyl)-N-(thiophen-2-ylmethyl)oxamide
CID 3792423
N-[2-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]-2-oxoethyl]propanamide
CID 56793655
2-[2-[[1-(3-Methylthiophen-2-yl)-2-phenylethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 72130660
methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 134801728
tert-butyl 4-(aminomethyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 146049782
N1-(2-(dimethylamino)-2-(thiophen-3-yl)ethyl)-N2-(4-methylbenzyl)oxalamide
CID 16932052
(R)-1-(dimethylamino)-2-[3-(3-phenylpropyl)ureido]-1-(3-thienyl)ethane
CID 30521029
1-(2-(Dimethylamino)-2-(thiophen-3-yl)ethyl)-3-phenethylurea
CID 44025329
N-[1-[(3-thiophen-2-ylphenyl)methyl]piperidin-4-yl]acetamide
CID 134800849
methyl N-[1-[(3-thiophen-2-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 134802086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate (CID 134789196) is tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2cccc(-c3cccs3)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is ZWNCEMZKAHMENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-19(2,3)23-18(22)21-12-16(13-21)20-11-14-6-4-7-15(10-14)17-8-5-9-24-17/h4-10,16,20H,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 344.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 134789196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).