[(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol

C16H17Cl2NO2 — CID 97158378

IUPAC[(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CCN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C16H17Cl2NO2/c17-14-3-1-12(7-15(14)18)16-4-2-13(21-16)9-19-6-5-11(8-19)10-20/h1-4,7,11,20H,5-6,8-10H2/t11-/m0/s1
InChIKeyQVYIOGJUYQKFGZ-NSHDSACASA-N
MW326.22 g/mol
LogP4.07
Rot. Bonds4

About [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol

[(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 97158378) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol
PubChem CID97158378
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name[(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CCN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C16H17Cl2NO2/c17-14-3-1-12(7-15(14)18)16-4-2-13(21-16)9-19-6-5-11(8-19)10-20/h1-4,7,11,20H,5-6,8-10H2/t11-/m0/s1
InChIKeyQVYIOGJUYQKFGZ-NSHDSACASA-N
XLogP4.07
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol (CID 97158378) is [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol is OC[C@H]1CCN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1.
What is the InChIKey of [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is QVYIOGJUYQKFGZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c17-14-3-1-12(7-15(14)18)16-4-2-13(21-16)9-19-6-5-11(8-19)10-20/h1-4,7,11,20H,5-6,8-10H2/t11-/m0/s1.
What are the key properties of [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol?
[(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 326.22 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 97158378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).