methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate

C13H18ClNO3 — CID 104819020

IUPACmethyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate
SMILESCOC(=O)CC(c1c(Cl)cccc1OC)C(C)N
InChIInChI=1S/C13H18ClNO3/c1-8(15)9(7-12(16)18-3)13-10(14)5-4-6-11(13)17-2/h4-6,8-9H,7,15H2,1-3H3
InChIKeyRGYVIGFEYJUHFY-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.34
Rot. Bonds5

About methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate

methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate (PubChem CID 104819020) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate
PubChem CID104819020
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate
SMILESCOC(=O)CC(c1c(Cl)cccc1OC)C(C)N
InChIInChI=1S/C13H18ClNO3/c1-8(15)9(7-12(16)18-3)13-10(14)5-4-6-11(13)17-2/h4-6,8-9H,7,15H2,1-3H3
InChIKeyRGYVIGFEYJUHFY-UHFFFAOYSA-N
XLogP2.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
(1S)-1-(2-chloro-6-methoxyphenyl)-2-methylpropan-1-amine
CID 130848215
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
methyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 170997137
2-(2-chloro-6-methoxyphenyl)-2-(methylamino)acetic acid
CID 104816514
4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
CID 66096873
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 103440294
methyl 2-anilino-2-(2-chloro-6-methoxyphenyl)acetate
CID 104816532
methyl 3-[1-(2-chlorophenyl)ethyl-methylamino]butanoate
CID 62978673

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate?
The IUPAC name of methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate (CID 104819020) is methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate.
What is the SMILES notation for methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate?
The canonical SMILES for methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate is COC(=O)CC(c1c(Cl)cccc1OC)C(C)N.
What is the InChIKey of methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate?
The InChIKey is RGYVIGFEYJUHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(15)9(7-12(16)18-3)13-10(14)5-4-6-11(13)17-2/h4-6,8-9H,7,15H2,1-3H3.
What are the key properties of methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate?
methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate has a molecular weight of 271.74 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate is sourced from PubChem (CID 104819020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).