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

C13H23F2NO2 — CID 57305019

IUPAC(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol
SMILESN[C@@H](CC1CCC(F)(F)CC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C13H23F2NO2/c14-13(15)5-3-8(4-6-13)7-10(16)12(18)11(17)9-1-2-9/h8-12,17-18H,1-7,16H2/t10-,11-,12+/m0/s1
InChIKeyUYRWBKIWUKMWGT-SDDRHHMPSA-N
MW263.33 g/mol
LogP1.66
Rot. Bonds5

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

(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol (PubChem CID 57305019) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol
PubChem CID57305019
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol
SMILESN[C@@H](CC1CCC(F)(F)CC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C13H23F2NO2/c14-13(15)5-3-8(4-6-13)7-10(16)12(18)11(17)9-1-2-9/h8-12,17-18H,1-7,16H2/t10-,11-,12+/m0/s1
InChIKeyUYRWBKIWUKMWGT-SDDRHHMPSA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.66
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-(4,4-difluorocyclohexyl)butane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol (CID 57305019) is (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol is N[C@@H](CC1CCC(F)(F)CC1)[C@@H](O)[C@@H](O)C1CC1.
What is the InChIKey of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol?
The InChIKey is UYRWBKIWUKMWGT-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H23F2NO2/c14-13(15)5-3-8(4-6-13)7-10(16)12(18)11(17)9-1-2-9/h8-12,17-18H,1-7,16H2/t10-,11-,12+/m0/s1.
What are the key properties of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol?
(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol has a molecular weight of 263.33 g/mol, XLogP of 1.66, 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-(4,4-difluorocyclohexyl)butane-1,2-diol is sourced from PubChem (CID 57305019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).