(3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate

C12H15NO5 — CID 27282127

IUPAC(3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)[C@H]([NH3+])CC(=O)[O-])c(OC)c1
InChIInChI=1S/C12H15NO5/c1-17-7-3-4-8(10(5-7)18-2)12(16)9(13)6-11(14)15/h3-5,9H,6,13H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyNYDOZLVLASCQRQ-SECBINFHSA-N
MW253.25 g/mol
LogP-1.36
Rot. Bonds6

About (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate

(3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate (PubChem CID 27282127) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate
PubChem CID27282127
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)[C@H]([NH3+])CC(=O)[O-])c(OC)c1
InChIInChI=1S/C12H15NO5/c1-17-7-3-4-8(10(5-7)18-2)12(16)9(13)6-11(14)15/h3-5,9H,6,13H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyNYDOZLVLASCQRQ-SECBINFHSA-N
XLogP-1.36
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
2,4-dimethoxybenzoate
CID 6947027
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
(3R)-3-(4-tert-butylphenyl)-3-[(2,4-dimethoxybenzoyl)amino]propanoate
CID 7343428
2-(aminomethyl)-1-(2,4-dimethoxyphenyl)pentan-1-one
CID 116574412
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
CID 6986520
1-(2,4-dimethoxyphenyl)-2-hydroxy-2-(4-hydroxyphenyl)ethanone
CID 91509834
(2R)-2-amino-1-(2,4-dimethoxyphenyl)-2-phenylethanone
CID 104890975
1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one
CID 115480623
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350

Frequently Asked Questions

What is the IUPAC name of (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate?
The IUPAC name of (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate (CID 27282127) is (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate is COc1ccc(C(=O)[C@H]([NH3+])CC(=O)[O-])c(OC)c1.
What is the InChIKey of (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate?
The InChIKey is NYDOZLVLASCQRQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-7-3-4-8(10(5-7)18-2)12(16)9(13)6-11(14)15/h3-5,9H,6,13H2,1-2H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate?
(3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate has a molecular weight of 253.25 g/mol, XLogP of -1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 27282127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).