methyl 4-[(2S)-2-(methylamino)propoxy]benzoate

C12H17NO3 — CID 67404569

IUPACmethyl 4-[(2S)-2-(methylamino)propoxy]benzoate
SMILESCN[C@@H](C)COc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H17NO3/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3/h4-7,9,13H,8H2,1-3H3/t9-/m0/s1
InChIKeyJMFPSWKTYLCNHM-VIFPVBQESA-N
MW223.27 g/mol
LogP1.46
Rot. Bonds5

About methyl 4-[(2S)-2-(methylamino)propoxy]benzoate

methyl 4-[(2S)-2-(methylamino)propoxy]benzoate (PubChem CID 67404569) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 4-[(2S)-2-(methylamino)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-(methylamino)propoxy]benzoate
PubChem CID67404569
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 4-[(2S)-2-(methylamino)propoxy]benzoate
SMILESCN[C@@H](C)COc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H17NO3/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3/h4-7,9,13H,8H2,1-3H3/t9-/m0/s1
InChIKeyJMFPSWKTYLCNHM-VIFPVBQESA-N
XLogP1.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzoate
CID 51139849
(2R)-1-(4-bromophenoxy)-N-methylpropan-2-amine
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methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
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methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate
CID 9019633
methyl 4-[3-(methylamino)butanoylamino]benzoate
CID 112514600
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(3-bromo-2-phenylpropoxy)benzoate
CID 65016525
dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
CID 7459889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-(methylamino)propoxy]benzoate?
The IUPAC name of methyl 4-[(2S)-2-(methylamino)propoxy]benzoate (CID 67404569) is methyl 4-[(2S)-2-(methylamino)propoxy]benzoate.
What is the SMILES notation for methyl 4-[(2S)-2-(methylamino)propoxy]benzoate?
The canonical SMILES for methyl 4-[(2S)-2-(methylamino)propoxy]benzoate is CN[C@@H](C)COc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2S)-2-(methylamino)propoxy]benzoate?
The InChIKey is JMFPSWKTYLCNHM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(13-2)8-16-11-6-4-10(5-7-11)12(14)15-3/h4-7,9,13H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-(methylamino)propoxy]benzoate?
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate has a molecular weight of 223.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-(methylamino)propoxy]benzoate is sourced from PubChem (CID 67404569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).