(3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

C17H25NO3 — CID 95720126

IUPAC(3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
SMILESCC1(C)Cc2cccc(CN3CCC[C@@](O)(CO)C3)c2O1
InChIInChI=1S/C17H25NO3/c1-16(2)9-13-5-3-6-14(15(13)21-16)10-18-8-4-7-17(20,11-18)12-19/h3,5-6,19-20H,4,7-12H2,1-2H3/t17-/m0/s1
InChIKeyNOHVGJDNQJWVQT-KRWDZBQOSA-N
MW291.39 g/mol
LogP1.72
Rot. Bonds3

About (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

(3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol (PubChem CID 95720126) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
PubChem CID95720126
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
SMILESCC1(C)Cc2cccc(CN3CCC[C@@](O)(CO)C3)c2O1
InChIInChI=1S/C17H25NO3/c1-16(2)9-13-5-3-6-14(15(13)21-16)10-18-8-4-7-17(20,11-18)12-19/h3,5-6,19-20H,4,7-12H2,1-2H3/t17-/m0/s1
InChIKeyNOHVGJDNQJWVQT-KRWDZBQOSA-N
XLogP1.72
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 56895548
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117311226
7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 68966400
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid
CID 65067171
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-amine
CID 64509514
1-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]cyclohexan-1-ol
CID 64688757
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115299994
1-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]ethanamine
CID 64509728
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95891655
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpiperidin-4-amine
CID 79879219
N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 143736405

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol (CID 95720126) is (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol is CC1(C)Cc2cccc(CN3CCC[C@@](O)(CO)C3)c2O1.
What is the InChIKey of (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol?
The InChIKey is NOHVGJDNQJWVQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2)9-13-5-3-6-14(15(13)21-16)10-18-8-4-7-17(20,11-18)12-19/h3,5-6,19-20H,4,7-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol?
(3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol has a molecular weight of 291.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 95720126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).