tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate

C16H20ClNO4 — CID 155220695

IUPACtert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
SMILESCOc1cc(Cl)cc(C(=O)[C@H]2CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-6-5-13(18)14(19)10-7-11(17)9-12(8-10)21-4/h7-9,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyVCIUXOYMDRUDGR-CYBMUJFWSA-N
MW325.79 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate

tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate (PubChem CID 155220695) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
PubChem CID155220695
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nametert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
SMILESCOc1cc(Cl)cc(C(=O)[C@H]2CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-6-5-13(18)14(19)10-7-11(17)9-12(8-10)21-4/h7-9,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyVCIUXOYMDRUDGR-CYBMUJFWSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
CID 103553945
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 142507270
tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate
CID 58580939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate (CID 155220695) is tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate is COc1cc(Cl)cc(C(=O)[C@H]2CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate?
The InChIKey is VCIUXOYMDRUDGR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-6-5-13(18)14(19)10-7-11(17)9-12(8-10)21-4/h7-9,13H,5-6H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate?
tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate has a molecular weight of 325.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate is sourced from PubChem (CID 155220695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).