[(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol

C18H28N2O — CID 70745806

IUPAC[(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
SMILESC=Cc1cccc(CN2C[C@@H](CN(C)CC)[C@@H](CO)C2)c1
InChIInChI=1S/C18H28N2O/c1-4-15-7-6-8-16(9-15)10-20-12-17(11-19(3)5-2)18(13-20)14-21/h4,6-9,17-18,21H,1,5,10-14H2,2-3H3/t17-,18-/m1/s1
InChIKeyCPIPHBTVXBQOIC-QZTJIDSGSA-N
MW288.44 g/mol
LogP2.32
Rot. Bonds7

About [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol (PubChem CID 70745806) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
PubChem CID70745806
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name[(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
SMILESC=Cc1cccc(CN2C[C@@H](CN(C)CC)[C@@H](CO)C2)c1
InChIInChI=1S/C18H28N2O/c1-4-15-7-6-8-16(9-15)10-20-12-17(11-19(3)5-2)18(13-20)14-21/h4,6-9,17-18,21H,1,5,10-14H2,2-3H3/t17-,18-/m1/s1
InChIKeyCPIPHBTVXBQOIC-QZTJIDSGSA-N
XLogP2.32
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol (CID 70745806) is [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol is C=Cc1cccc(CN2C[C@@H](CN(C)CC)[C@@H](CO)C2)c1.
What is the InChIKey of [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is CPIPHBTVXBQOIC-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H28N2O/c1-4-15-7-6-8-16(9-15)10-20-12-17(11-19(3)5-2)18(13-20)14-21/h4,6-9,17-18,21H,1,5,10-14H2,2-3H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 288.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70745806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).