methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate

C13H19NO3 — CID 93105717

IUPACmethyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
SMILESCOC(=O)C[C@H](C)NCc1ccc(OC)cc1
InChIInChI=1S/C13H19NO3/c1-10(8-13(15)17-3)14-9-11-4-6-12(16-2)7-5-11/h4-7,10,14H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyIQXWTNLRCXSYSS-JTQLQIEISA-N
MW237.30 g/mol
LogP1.74
Rot. Bonds6

About methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate

methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate (PubChem CID 93105717) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
PubChem CID93105717
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
SMILESCOC(=O)C[C@H](C)NCc1ccc(OC)cc1
InChIInChI=1S/C13H19NO3/c1-10(8-13(15)17-3)14-9-11-4-6-12(16-2)7-5-11/h4-7,10,14H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyIQXWTNLRCXSYSS-JTQLQIEISA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
methyl 3-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 43536651
methyl 3-(benzylamino)butanoate
CID 13416927
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane
CID 162160332
methyl (3R)-3-(pyridin-4-ylmethylamino)butanoate
CID 93105938
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
[4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]phenyl]methanol
CID 107230230
4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
CID 20646788
ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate
CID 114331729

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate?
The IUPAC name of methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate (CID 93105717) is methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate.
What is the SMILES notation for methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate?
The canonical SMILES for methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate is COC(=O)C[C@H](C)NCc1ccc(OC)cc1.
What is the InChIKey of methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate?
The InChIKey is IQXWTNLRCXSYSS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(8-13(15)17-3)14-9-11-4-6-12(16-2)7-5-11/h4-7,10,14H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate?
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate has a molecular weight of 237.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate is sourced from PubChem (CID 93105717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).