tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate

C16H21NO5 — CID 175987681

IUPACtert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
SMILESCOC(=O)c1cccc(OC2CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(19)17-9-8-13(17)21-12-7-5-6-11(10-12)14(18)20-4/h5-7,10,13H,8-9H2,1-4H3
InChIKeyLAYGHKDSPWCXNH-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate

tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate (PubChem CID 175987681) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
PubChem CID175987681
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nametert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
SMILESCOC(=O)c1cccc(OC2CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(19)17-9-8-13(17)21-12-7-5-6-11(10-12)14(18)20-4/h5-7,10,13H,8-9H2,1-4H3
InChIKeyLAYGHKDSPWCXNH-UHFFFAOYSA-N
XLogP2.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 91200742
tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
CID 175987701
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88908984
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007063
CID 59716384
CID 59716384
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700735
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate (CID 175987681) is tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate is COC(=O)c1cccc(OC2CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The InChIKey is LAYGHKDSPWCXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(19)17-9-8-13(17)21-12-7-5-6-11(10-12)14(18)20-4/h5-7,10,13H,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate?
tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate is sourced from PubChem (CID 175987681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).