(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol

C13H16ClNO3 — CID 113383744

IUPAC(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(Cc2cc(Cl)cc3c2OCC3)C[C@@H]1O
InChIInChI=1S/C13H16ClNO3/c14-10-3-8-1-2-18-13(8)9(4-10)5-15-6-11(16)12(17)7-15/h3-4,11-12,16-17H,1-2,5-7H2/t11-,12+
InChIKeyWURJRYBAURLPLH-TXEJJXNPSA-N
MW269.73 g/mol
LogP0.81
Rot. Bonds2

About (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol

(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol (PubChem CID 113383744) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol
PubChem CID113383744
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(Cc2cc(Cl)cc3c2OCC3)C[C@@H]1O
InChIInChI=1S/C13H16ClNO3/c14-10-3-8-1-2-18-13(8)9(4-10)5-15-6-11(16)12(17)7-15/h3-4,11-12,16-17H,1-2,5-7H2/t11-,12+
InChIKeyWURJRYBAURLPLH-TXEJJXNPSA-N
XLogP0.81
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol 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-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-ol
CID 113403630
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114502371
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine
CID 113403675
4-[[1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]morpholine
CID 75520123
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
CID 116638621
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908682
4-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962419
2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane
CID 116638420
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
CID 103453608
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,3,3-trimethylbutan-2-ol
CID 113403469
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylcyclobutan-1-ol
CID 103564668

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol (CID 113383744) is (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol is O[C@@H]1CN(Cc2cc(Cl)cc3c2OCC3)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol?
The InChIKey is WURJRYBAURLPLH-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-10-3-8-1-2-18-13(8)9(4-10)5-15-6-11(16)12(17)7-15/h3-4,11-12,16-17H,1-2,5-7H2/t11-,12+.
What are the key properties of (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol?
(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol has a molecular weight of 269.73 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 113383744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).