(3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

C20H28N2O2 — CID 77078910

IUPAC(3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
SMILESCc1ccc2oc(CN3C[C@H](O)[C@@H](N4CCCCC4)C3)c(C)c2c1
InChIInChI=1S/C20H28N2O2/c1-14-6-7-19-16(10-14)15(2)20(24-19)13-21-11-17(18(23)12-21)22-8-4-3-5-9-22/h6-7,10,17-18,23H,3-5,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyVXKDTYGSOBPXFE-ROUUACIJSA-N
MW328.46 g/mol
LogP3.08
Rot. Bonds3

About (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol (PubChem CID 77078910) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
PubChem CID77078910
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
SMILESCc1ccc2oc(CN3C[C@H](O)[C@@H](N4CCCCC4)C3)c(C)c2c1
InChIInChI=1S/C20H28N2O2/c1-14-6-7-19-16(10-14)15(2)20(24-19)13-21-11-17(18(23)12-21)22-8-4-3-5-9-22/h6-7,10,17-18,23H,3-5,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyVXKDTYGSOBPXFE-ROUUACIJSA-N
XLogP3.08
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol (CID 77078910) is (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol is Cc1ccc2oc(CN3C[C@H](O)[C@@H](N4CCCCC4)C3)c(C)c2c1.
What is the InChIKey of (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol?
The InChIKey is VXKDTYGSOBPXFE-ROUUACIJSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14-6-7-19-16(10-14)15(2)20(24-19)13-21-11-17(18(23)12-21)22-8-4-3-5-9-22/h6-7,10,17-18,23H,3-5,8-9,11-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol has a molecular weight of 328.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 77078910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).