methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate

C15H22ClNO4 — CID 66097974

IUPACmethyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1Cl)C(C)(C)N
InChIInChI=1S/C15H22ClNO4/c1-15(2,17)10(8-12(18)20-4)9-6-7-11(19-3)14(21-5)13(9)16/h6-7,10H,8,17H2,1-5H3
InChIKeyZWJKSKMFWWASEW-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate

methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate (PubChem CID 66097974) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate
PubChem CID66097974
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Namemethyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1Cl)C(C)(C)N
InChIInChI=1S/C15H22ClNO4/c1-15(2,17)10(8-12(18)20-4)9-6-7-11(19-3)14(21-5)13(9)16/h6-7,10H,8,17H2,1-5H3
InChIKeyZWJKSKMFWWASEW-UHFFFAOYSA-N
XLogP2.74
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate
CID 66098501
methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate
CID 114075919
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate
CID 63631326
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
2-(butan-2-ylamino)-2-(2-chloro-3,4-dimethoxyphenyl)acetamide
CID 63632739
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate?
The IUPAC name of methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate (CID 66097974) is methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate.
What is the SMILES notation for methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate?
The canonical SMILES for methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate is COC(=O)CC(c1ccc(OC)c(OC)c1Cl)C(C)(C)N.
What is the InChIKey of methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate?
The InChIKey is ZWJKSKMFWWASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-15(2,17)10(8-12(18)20-4)9-6-7-11(19-3)14(21-5)13(9)16/h6-7,10H,8,17H2,1-5H3.
What are the key properties of methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate?
methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate has a molecular weight of 315.80 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate is sourced from PubChem (CID 66097974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).