tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate

C21H26N2O4S — CID 123733676

IUPACtert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate
SMILESCc1ccc(-c2cccs2)cc1NC(=O)OCC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H26N2O4S/c1-14-7-8-16(18-6-5-9-28-18)10-17(14)22-19(24)26-13-15-11-23(12-15)20(25)27-21(2,3)4/h5-10,15H,11-13H2,1-4H3,(H,22,24)
InChIKeyFVQDNMBGVYFRKI-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate

tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate (PubChem CID 123733676) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate
PubChem CID123733676
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nametert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate
SMILESCc1ccc(-c2cccs2)cc1NC(=O)OCC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H26N2O4S/c1-14-7-8-16(18-6-5-9-28-18)10-17(14)22-19(24)26-13-15-11-23(12-15)20(25)27-21(2,3)4/h5-10,15H,11-13H2,1-4H3,(H,22,24)
InChIKeyFVQDNMBGVYFRKI-UHFFFAOYSA-N
XLogP5.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-acetylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 71465770
(1-acetylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate;(1-acetylazetidin-3-yl)methyl N-(2-nitro-5-thiophen-2-ylphenyl)carbamate;azetidin-3-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate;azetidin-3-ylmethyl N-(2-nitro-5-thiophen-2-ylphenyl)carbamate;5-bromo-2-nitroaniline;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-[(2-nitro-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate;(1-methylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate;(1-methylazetidin-3-yl)methyl N-(2-nitro-5-thiophen-2-ylphenyl)carbamate;2-nitro-5-thiophen-2-ylaniline;thiophen-2-ylboronic acid
CID 161463828
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate
CID 138857616
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
CID 157328097
tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
tert-butyl (1S,5R)-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855149
tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 160520842
tert-butyl 3-[(6-amino-2-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 18771787
(2-methyl-5-thiophen-2-ylphenyl)hydrazine
CID 54385611
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 89158009
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate (CID 123733676) is tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate is Cc1ccc(-c2cccs2)cc1NC(=O)OCC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate?
The InChIKey is FVQDNMBGVYFRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-14-7-8-16(18-6-5-9-28-18)10-17(14)22-19(24)26-13-15-11-23(12-15)20(25)27-21(2,3)4/h5-10,15H,11-13H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 123733676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).