[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate

C21H27NO2 — CID 89434559

IUPAC[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
SMILESCN[C@H](C)[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H27NO2/c1-15(22-5)19(16-9-7-6-8-10-16)24-20(23)17-11-13-18(14-12-17)21(2,3)4/h6-15,19,22H,1-5H3/t15-,19-/m1/s1
InChIKeyVLFJIPYJAYXBRD-DNVCBOLYSA-N
MW325.45 g/mol
LogP4.49
Rot. Bonds5

About [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate

[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate (PubChem CID 89434559) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
PubChem CID89434559
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
SMILESCN[C@H](C)[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H27NO2/c1-15(22-5)19(16-9-7-6-8-10-16)24-20(23)17-11-13-18(14-12-17)21(2,3)4/h6-15,19,22H,1-5H3/t15-,19-/m1/s1
InChIKeyVLFJIPYJAYXBRD-DNVCBOLYSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate
CID 123278251
2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid
CID 89434507
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
CID 101260855
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
CID 12002871
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2467611
[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride
CID 24835628

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate?
The IUPAC name of [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate (CID 89434559) is [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate.
What is the SMILES notation for [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate?
The canonical SMILES for [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate is CN[C@H](C)[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate?
The InChIKey is VLFJIPYJAYXBRD-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15(22-5)19(16-9-7-6-8-10-16)24-20(23)17-11-13-18(14-12-17)21(2,3)4/h6-15,19,22H,1-5H3/t15-,19-/m1/s1.
What are the key properties of [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate?
[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate has a molecular weight of 325.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate is sourced from PubChem (CID 89434559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).