methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate

C19H23NO3 — CID 22823728

IUPACmethyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(C[C@H](C)NC[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2/h3-11,14,18,20-21H,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyHGAQACVANZGWKA-KSSFIOAISA-N
MW313.40 g/mol
LogP2.73
Rot. Bonds7

About methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate

methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate (PubChem CID 22823728) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
PubChem CID22823728
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(C[C@H](C)NC[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2/h3-11,14,18,20-21H,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyHGAQACVANZGWKA-KSSFIOAISA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
CID 44522721
methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
CID 54381309
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
(1R)-2-[[(2R)-1-[4-(1-hydroxyethoxy)phenyl]propan-2-yl]amino]-1-phenylethanol
CID 154335865
methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 70545400
methyl 4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 12816504
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
methyl 4-[(2R)-2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
CID 22821087
methyl 4-[2-[[2-hydroxy-2-(4-methyl-1,3-oxazol-5-yl)ethyl]amino]propyl]benzoate
CID 14076230
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24895360
methyl 4-(2-methoxypropyl)benzoate
CID 57294671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate (CID 22823728) is methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate is COC(=O)c1ccc(C[C@H](C)NC[C@H](O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate?
The InChIKey is HGAQACVANZGWKA-KSSFIOAISA-N. The full InChI is InChI=1S/C19H23NO3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2/h3-11,14,18,20-21H,12-13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate?
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate has a molecular weight of 313.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate is sourced from PubChem (CID 22823728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).