methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate

C18H21NO3 — CID 66837240

IUPACmethyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C18H21NO3/c1-21-18(20)16-9-7-15(8-10-16)12-22-13-17(19)11-14-5-3-2-4-6-14/h2-10,17H,11-13,19H2,1H3/t17-/m0/s1
InChIKeyLJPRFEQQECOUOG-KRWDZBQOSA-N
MW299.37 g/mol
LogP2.56
Rot. Bonds7

About methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate

methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate (PubChem CID 66837240) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
PubChem CID66837240
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C18H21NO3/c1-21-18(20)16-9-7-15(8-10-16)12-22-13-17(19)11-14-5-3-2-4-6-14/h2-10,17H,11-13,19H2,1H3/t17-/m0/s1
InChIKeyLJPRFEQQECOUOG-KRWDZBQOSA-N
XLogP2.56
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601
methyl 4-[[(2R)-2-amino-3-phenylpropyl]carbamoyl]benzoate
CID 141178537
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
CID 138110870
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
CID 3810253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate (CID 66837240) is methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate is COC(=O)c1ccc(COC[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate?
The InChIKey is LJPRFEQQECOUOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO3/c1-21-18(20)16-9-7-15(8-10-16)12-22-13-17(19)11-14-5-3-2-4-6-14/h2-10,17H,11-13,19H2,1H3/t17-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate?
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate has a molecular weight of 299.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate is sourced from PubChem (CID 66837240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).