(3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol

C16H27N3O — CID 86283114

IUPAC(3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol
SMILESC[C@@H]1CN(Cc2cncn2C2CCCCC2)C[C@]1(C)O
InChIInChI=1S/C16H27N3O/c1-13-9-18(11-16(13,2)20)10-15-8-17-12-19(15)14-6-4-3-5-7-14/h8,12-14,20H,3-7,9-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyHPDPUELSCAGLSZ-CJNGLKHVSA-N
MW277.41 g/mol
LogP2.59
Rot. Bonds3

About (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol

(3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol (PubChem CID 86283114) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol
PubChem CID86283114
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol
SMILESC[C@@H]1CN(Cc2cncn2C2CCCCC2)C[C@]1(C)O
InChIInChI=1S/C16H27N3O/c1-13-9-18(11-16(13,2)20)10-15-8-17-12-19(15)14-6-4-3-5-7-14/h8,12-14,20H,3-7,9-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyHPDPUELSCAGLSZ-CJNGLKHVSA-N
XLogP2.59
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol (CID 86283114) is (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol is C[C@@H]1CN(Cc2cncn2C2CCCCC2)C[C@]1(C)O.
What is the InChIKey of (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol?
The InChIKey is HPDPUELSCAGLSZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13-9-18(11-16(13,2)20)10-15-8-17-12-19(15)14-6-4-3-5-7-14/h8,12-14,20H,3-7,9-11H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol?
(3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol has a molecular weight of 277.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 86283114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).