methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate

C13H17NO4 — CID 142476899

IUPACmethyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Oc2cc(N)cc(OC)c2)C1
InChIInChI=1S/C13H17NO4/c1-16-10-5-9(14)6-12(7-10)18-11-3-8(4-11)13(15)17-2/h5-8,11H,3-4,14H2,1-2H3
InChIKeyXMLPVVUHGGOUAR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.61
Rot. Bonds4

About methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate

methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate (PubChem CID 142476899) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate
PubChem CID142476899
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Oc2cc(N)cc(OC)c2)C1
InChIInChI=1S/C13H17NO4/c1-16-10-5-9(14)6-12(7-10)18-11-3-8(4-11)13(15)17-2/h5-8,11H,3-4,14H2,1-2H3
InChIKeyXMLPVVUHGGOUAR-UHFFFAOYSA-N
XLogP1.61
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate
CID 142476791
3-(3,5-dimethoxyphenoxy)-N-methylcyclobutan-1-amine
CID 66359286
methyl 3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxylate
CID 139373983
cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline
CID 157477560
methyl 3-(4-amino-2-pyridinyl)cyclobutane-1-carboxylate
CID 129249588
methyl 3-(2-chlorophenoxy)cyclobutane-1-carboxylate
CID 134430249
methyl 5-(3,5-dimethoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798796
methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate
CID 126696424
1,3,5-trimethoxybenzene;urea
CID 174919725
5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine
CID 113479702
methyl 1-(3-amino-5-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 81094450
3-(3,5-dimethoxyphenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646943

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate (CID 142476899) is methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate is COC(=O)C1CC(Oc2cc(N)cc(OC)c2)C1.
What is the InChIKey of methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate?
The InChIKey is XMLPVVUHGGOUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-10-5-9(14)6-12(7-10)18-11-3-8(4-11)13(15)17-2/h5-8,11H,3-4,14H2,1-2H3.
What are the key properties of methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate?
methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate is sourced from PubChem (CID 142476899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).