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

C13H24INO2 — CID 67852060

IUPAC(1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol
SMILESN[C@@H](CC1(I)CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C13H24INO2/c14-13(6-2-1-3-7-13)8-10(15)12(17)11(16)9-4-5-9/h9-12,16-17H,1-8,15H2/t10-,11-,12+/m0/s1
InChIKeyKRBUTMBVVLTZRP-SDDRHHMPSA-N
MW353.24 g/mol
LogP1.97
Rot. Bonds5

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

(1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol (PubChem CID 67852060) has the molecular formula C13H24INO2 and a molecular weight of 353.24 g/mol. Its IUPAC name is (1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol
PubChem CID67852060
Molecular FormulaC13H24INO2
Molecular Weight353.24 g/mol
Exact Mass353.09
IUPAC Name(1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol
SMILESN[C@@H](CC1(I)CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C13H24INO2/c14-13(6-2-1-3-7-13)8-10(15)12(17)11(16)9-4-5-9/h9-12,16-17H,1-8,15H2/t10-,11-,12+/m0/s1
InChIKeyKRBUTMBVVLTZRP-SDDRHHMPSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol (CID 67852060) is (1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol is N[C@@H](CC1(I)CCCCC1)[C@@H](O)[C@@H](O)C1CC1.
What is the InChIKey of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol?
The InChIKey is KRBUTMBVVLTZRP-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H24INO2/c14-13(6-2-1-3-7-13)8-10(15)12(17)11(16)9-4-5-9/h9-12,16-17H,1-8,15H2/t10-,11-,12+/m0/s1.
What are the key properties of (1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol?
(1S,2R,3S)-3-amino-1-cyclopropyl-4-(1-iodocyclohexyl)butane-1,2-diol has a molecular weight of 353.24 g/mol, XLogP of 1.97, 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-(1-iodocyclohexyl)butane-1,2-diol is sourced from PubChem (CID 67852060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).