tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate

C18H25NO4 — CID 90376661

IUPACtert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
SMILESCCOC(=O)c1ccc(CC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)15-8-6-13(7-9-15)10-14-11-19(12-14)17(21)23-18(2,3)4/h6-9,14H,5,10-12H2,1-4H3
InChIKeyXVVIURGLUNRIJD-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate (PubChem CID 90376661) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
PubChem CID90376661
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
SMILESCCOC(=O)c1ccc(CC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)15-8-6-13(7-9-15)10-14-11-19(12-14)17(21)23-18(2,3)4/h6-9,14H,5,10-12H2,1-4H3
InChIKeyXVVIURGLUNRIJD-UHFFFAOYSA-N
XLogP3.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134414352
tert-butyl 4-(azetidin-3-ylmethyl)benzoate
CID 167726888
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71189053
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate (CID 90376661) is tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate is CCOC(=O)c1ccc(CC2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate?
The InChIKey is XVVIURGLUNRIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-16(20)15-8-6-13(7-9-15)10-14-11-19(12-14)17(21)23-18(2,3)4/h6-9,14H,5,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 90376661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).