tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate

C16H24N2O3S — CID 71984952

IUPACtert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate
SMILESCc1ccsc1CNC(=O)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O3S/c1-11-5-6-22-13(11)8-17-14(19)7-12-9-18(10-12)15(20)21-16(2,3)4/h5-6,12H,7-10H2,1-4H3,(H,17,19)
InChIKeyFJCYKPLCMXDUMR-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 71984952) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate
PubChem CID71984952
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate
SMILESCc1ccsc1CNC(=O)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O3S/c1-11-5-6-22-13(11)8-17-14(19)7-12-9-18(10-12)15(20)21-16(2,3)4/h5-6,12H,7-10H2,1-4H3,(H,17,19)
InChIKeyFJCYKPLCMXDUMR-UHFFFAOYSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-{[(2-thienylcarbonyl)amino]methyl}tetrahydro-1(2H)-pyridinecarboxylate
CID 2810469
2-methyl-1-(2-methylpropanoyl)-N-[(3-methylthiophen-2-yl)methyl]azetidine-2-carboxamide
CID 46947951
Tert-butyl 3-[2-oxo-2-(thiophen-3-ylmethylamino)ethyl]azetidine-1-carboxylate
CID 71984961
5-({1-[(3-Methyl-2-thienyl)methyl]-4-piperidyl}carbonyl)-1,5-diazacycloundecan-2-one
CID 110201718
2-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-propan-2-ylazetidine-2-carboxamide
CID 49792557
Cambridge id 6577455
CID 2186966
1-acetyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 17148668
1-acetyl-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 71785214
5-[(3-Methylthiophen-2-YL)methyl]-1,5-diazacycloundecan-2-one
CID 110201405
2,2-dimethyl-N-[4-[methyl(thiophen-2-ylmethyl)amino]-4-oxobutyl]propanamide
CID 53518655
tert-butyl N-[3-[methyl(thiophen-2-ylmethyl)carbamoyl]cyclopentyl]carbamate
CID 71991544
tert-butyl N-[(2R)-2-cyclopropyl-2-[(3-methylthiophene-2-carbonyl)amino]ethyl]carbamate
CID 95776019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate (CID 71984952) is tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate is Cc1ccsc1CNC(=O)CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate?
The InChIKey is FJCYKPLCMXDUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11-5-6-22-13(11)8-17-14(19)7-12-9-18(10-12)15(20)21-16(2,3)4/h5-6,12H,7-10H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 71984952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).