(2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol

C12H25NO2 — CID 167310668

IUPAC(2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol
SMILESCC1CC(CCCN[C@H](CO)[C@@H](C)O)C1
InChIInChI=1S/C12H25NO2/c1-9-6-11(7-9)4-3-5-13-12(8-14)10(2)15/h9-15H,3-8H2,1-2H3/t9?,10-,11?,12-/m1/s1
InChIKeyGFIRYAJCSJEVSY-RUJICJSRSA-N
MW215.34 g/mol
LogP1.14
Rot. Bonds7

About (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol

(2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol (PubChem CID 167310668) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol
PubChem CID167310668
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name(2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol
SMILESCC1CC(CCCN[C@H](CO)[C@@H](C)O)C1
InChIInChI=1S/C12H25NO2/c1-9-6-11(7-9)4-3-5-13-12(8-14)10(2)15/h9-15H,3-8H2,1-2H3/t9?,10-,11?,12-/m1/s1
InChIKeyGFIRYAJCSJEVSY-RUJICJSRSA-N
XLogP1.14
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(3-methylcyclobutyl)propan-1-amine
CID 119055096
3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
CID 54026549
2-(3-methylcyclobutyl)ethanol
CID 59157244
methyl 3-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]propanoate
CID 90207580
3-(3-methylcyclobutyl)propan-1-amine
CID 119055095
(2S,3R)-2-(methylamino)butane-1,3-diol
CID 59886106
2-(hydroxyamino)butane-1,3-diol
CID 54575342
(2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol
CID 102066006
3-cyclotetradecyl-N-propan-2-ylpropan-1-amine
CID 91804535
2-(1-hydroxyethylamino)butane-1,3-diol
CID 88937689
1-cyclopropyl-N-(3-cyclopropylpropyl)propan-2-amine
CID 115890825
(2S)-3-methyl-2-(octylamino)butan-1-ol
CID 79248963

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol?
The IUPAC name of (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol (CID 167310668) is (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol.
What is the SMILES notation for (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol?
The canonical SMILES for (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol is CC1CC(CCCN[C@H](CO)[C@@H](C)O)C1.
What is the InChIKey of (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol?
The InChIKey is GFIRYAJCSJEVSY-RUJICJSRSA-N. The full InChI is InChI=1S/C12H25NO2/c1-9-6-11(7-9)4-3-5-13-12(8-14)10(2)15/h9-15H,3-8H2,1-2H3/t9?,10-,11?,12-/m1/s1.
What are the key properties of (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol?
(2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol has a molecular weight of 215.34 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol is sourced from PubChem (CID 167310668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).