(3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol

C13H23NO2 — CID 67572684

IUPAC(3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol
SMILESN[C@@H](CC1CCCCC1)C(O)=C(O)C1CC1
InChIInChI=1S/C13H23NO2/c14-11(8-9-4-2-1-3-5-9)13(16)12(15)10-6-7-10/h9-11,15-16H,1-8,14H2/t11-/m0/s1
InChIKeyQNOBUJAQKYHRTN-NSHDSACASA-N
MW225.33 g/mol
LogP3.02
Rot. Bonds4

About (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol

(3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol (PubChem CID 67572684) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol.

Molecular Properties

Compound Name(3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol
PubChem CID67572684
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol
SMILESN[C@@H](CC1CCCCC1)C(O)=C(O)C1CC1
InChIInChI=1S/C13H23NO2/c14-11(8-9-4-2-1-3-5-9)13(16)12(15)10-6-7-10/h9-11,15-16H,1-8,14H2/t11-/m0/s1
InChIKeyQNOBUJAQKYHRTN-NSHDSACASA-N
XLogP3.02
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol?
The IUPAC name of (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol (CID 67572684) is (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol.
What is the SMILES notation for (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol?
The canonical SMILES for (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol is N[C@@H](CC1CCCCC1)C(O)=C(O)C1CC1.
What is the InChIKey of (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol?
The InChIKey is QNOBUJAQKYHRTN-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO2/c14-11(8-9-4-2-1-3-5-9)13(16)12(15)10-6-7-10/h9-11,15-16H,1-8,14H2/t11-/m0/s1.
What are the key properties of (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol?
(3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol has a molecular weight of 225.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-cyclohexyl-1-cyclopropylbut-1-ene-1,2-diol is sourced from PubChem (CID 67572684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).