(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol

C13H18FNO2 — CID 57030916

IUPAC(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol
SMILESN[C@@H](Cc1ccc(F)cc1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C13H18FNO2/c14-10-5-1-8(2-6-10)7-11(15)13(17)12(16)9-3-4-9/h1-2,5-6,9,11-13,16-17H,3-4,7,15H2/t11-,12-,13+/m0/s1
InChIKeyCMCKOGDYSIDBHI-RWMBFGLXSA-N
MW239.29 g/mol
LogP0.83
Rot. Bonds5

About (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol

(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol (PubChem CID 57030916) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol
PubChem CID57030916
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol
SMILESN[C@@H](Cc1ccc(F)cc1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C13H18FNO2/c14-10-5-1-8(2-6-10)7-11(15)13(17)12(16)9-3-4-9/h1-2,5-6,9,11-13,16-17H,3-4,7,15H2/t11-,12-,13+/m0/s1
InChIKeyCMCKOGDYSIDBHI-RWMBFGLXSA-N
XLogP0.83
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol (CID 57030916) is (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol is N[C@@H](Cc1ccc(F)cc1)[C@@H](O)[C@@H](O)C1CC1.
What is the InChIKey of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol?
The InChIKey is CMCKOGDYSIDBHI-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H18FNO2/c14-10-5-1-8(2-6-10)7-11(15)13(17)12(16)9-3-4-9/h1-2,5-6,9,11-13,16-17H,3-4,7,15H2/t11-,12-,13+/m0/s1.
What are the key properties of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol?
(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol has a molecular weight of 239.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol is sourced from PubChem (CID 57030916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).