(E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol

C15H27NO2 — CID 163831395

IUPAC(E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol
SMILESCN[C@@H](C(O)O)[C@@H](C)/C(=C/[C@@H]1C[C@@H]1C)C1CCC1
InChIInChI=1S/C15H27NO2/c1-9-7-12(9)8-13(11-5-4-6-11)10(2)14(16-3)15(17)18/h8-12,14-18H,4-7H2,1-3H3/b13-8-/t9-,10-,12-,14+/m0/s1
InChIKeyODXUABLZSWABDC-OFWNJZIQSA-N
MW253.39 g/mol
LogP1.90
Rot. Bonds6

About (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol

(E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol (PubChem CID 163831395) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol.

Molecular Properties

Compound Name(E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol
PubChem CID163831395
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol
SMILESCN[C@@H](C(O)O)[C@@H](C)/C(=C/[C@@H]1C[C@@H]1C)C1CCC1
InChIInChI=1S/C15H27NO2/c1-9-7-12(9)8-13(11-5-4-6-11)10(2)14(16-3)15(17)18/h8-12,14-18H,4-7H2,1-3H3/b13-8-/t9-,10-,12-,14+/m0/s1
InChIKeyODXUABLZSWABDC-OFWNJZIQSA-N
XLogP1.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-Cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol
CID 142141633
2-(3,5-Dimethylcyclohex-3-en-1-yl)-2-(methylamino)ethanol
CID 103277761
2-(Cyclopropylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)ethanol
CID 103277767
2-(Cyclopropylmethylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)ethanol
CID 103277769

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol?
The IUPAC name of (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol (CID 163831395) is (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol.
What is the SMILES notation for (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol?
The canonical SMILES for (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol is CN[C@@H](C(O)O)[C@@H](C)/C(=C/[C@@H]1C[C@@H]1C)C1CCC1.
What is the InChIKey of (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol?
The InChIKey is ODXUABLZSWABDC-OFWNJZIQSA-N. The full InChI is InChI=1S/C15H27NO2/c1-9-7-12(9)8-13(11-5-4-6-11)10(2)14(16-3)15(17)18/h8-12,14-18H,4-7H2,1-3H3/b13-8-/t9-,10-,12-,14+/m0/s1.
What are the key properties of (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol?
(E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol has a molecular weight of 253.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol is sourced from PubChem (CID 163831395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).