(2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol

C14H21NO3 — CID 143948383

IUPAC(2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol
SMILESCC[C@@](O)(CN)c1cccc(O[C@@H]2CCOC2)c1
InChIInChI=1S/C14H21NO3/c1-2-14(16,10-15)11-4-3-5-12(8-11)18-13-6-7-17-9-13/h3-5,8,13,16H,2,6-7,9-10,15H2,1H3/t13-,14-/m1/s1
InChIKeyAEBXYPIRCJLGRX-ZIAGYGMSSA-N
MW251.33 g/mol
LogP1.41
Rot. Bonds5

About (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol

(2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol (PubChem CID 143948383) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol
PubChem CID143948383
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol
SMILESCC[C@@](O)(CN)c1cccc(O[C@@H]2CCOC2)c1
InChIInChI=1S/C14H21NO3/c1-2-14(16,10-15)11-4-3-5-12(8-11)18-13-6-7-17-9-13/h3-5,8,13,16H,2,6-7,9-10,15H2,1H3/t13-,14-/m1/s1
InChIKeyAEBXYPIRCJLGRX-ZIAGYGMSSA-N
XLogP1.41
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol?
The IUPAC name of (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol (CID 143948383) is (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol.
What is the SMILES notation for (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol?
The canonical SMILES for (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol is CC[C@@](O)(CN)c1cccc(O[C@@H]2CCOC2)c1.
What is the InChIKey of (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol?
The InChIKey is AEBXYPIRCJLGRX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-14(16,10-15)11-4-3-5-12(8-11)18-13-6-7-17-9-13/h3-5,8,13,16H,2,6-7,9-10,15H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol?
(2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol has a molecular weight of 251.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-2-[3-[(3R)-oxolan-3-yl]oxyphenyl]butan-2-ol is sourced from PubChem (CID 143948383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).