methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate

C14H22N2O3 — CID 175638528

IUPACmethyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate
SMILESCONc1cccc(C(CCCCN)C(=O)OC)c1
InChIInChI=1S/C14H22N2O3/c1-18-14(17)13(8-3-4-9-15)11-6-5-7-12(10-11)16-19-2/h5-7,10,13,16H,3-4,8-9,15H2,1-2H3
InChIKeyJDUKGNHTWQBPFC-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.05
Rot. Bonds8

About methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate

methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate (PubChem CID 175638528) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate
PubChem CID175638528
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate
SMILESCONc1cccc(C(CCCCN)C(=O)OC)c1
InChIInChI=1S/C14H22N2O3/c1-18-14(17)13(8-3-4-9-15)11-6-5-7-12(10-11)16-19-2/h5-7,10,13,16H,3-4,8-9,15H2,1-2H3
InChIKeyJDUKGNHTWQBPFC-UHFFFAOYSA-N
XLogP2.05
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-methoxyphenyl)pentanoic acid
CID 112511837
methyl 2-phenylheptanoate
CID 143443478
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 2-[3-(2-methylpropyl)phenyl]hexanoate
CID 116545509
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
CID 174253201
CID 172861742
CID 172861742
methyl N-[3-(4-aminobutan-2-yl)phenyl]carbamate
CID 115004244
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 139503955
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-(3-iodophenyl)hex-5-enoate
CID 171078337

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate?
The IUPAC name of methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate (CID 175638528) is methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate.
What is the SMILES notation for methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate?
The canonical SMILES for methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate is CONc1cccc(C(CCCCN)C(=O)OC)c1.
What is the InChIKey of methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate?
The InChIKey is JDUKGNHTWQBPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-18-14(17)13(8-3-4-9-15)11-6-5-7-12(10-11)16-19-2/h5-7,10,13,16H,3-4,8-9,15H2,1-2H3.
What are the key properties of methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate?
methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate has a molecular weight of 266.34 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate is sourced from PubChem (CID 175638528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).