(10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate

C21H26ClNO4 — CID 22416521

IUPAC(10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate
SMILESCC1(C)Cc2cc(Cl)cc(C(=O)OC3CC4CC5CC(C3)N4CC5O)c2O1
InChIInChI=1S/C21H26ClNO4/c1-21(2)9-12-3-13(22)6-17(19(12)27-21)20(25)26-16-7-14-4-11-5-15(8-16)23(14)10-18(11)24/h3,6,11,14-16,18,24H,4-5,7-10H2,1-2H3
InChIKeyMKFUPDDTJDQJGS-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.20
Rot. Bonds2

About (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate

(10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate (PubChem CID 22416521) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name(10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate
PubChem CID22416521
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name(10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate
SMILESCC1(C)Cc2cc(Cl)cc(C(=O)OC3CC4CC5CC(C3)N4CC5O)c2O1
InChIInChI=1S/C21H26ClNO4/c1-21(2)9-12-3-13(22)6-17(19(12)27-21)20(25)26-16-7-14-4-11-5-15(8-16)23(14)10-18(11)24/h3,6,11,14-16,18,24H,4-5,7-10H2,1-2H3
InChIKeyMKFUPDDTJDQJGS-UHFFFAOYSA-N
XLogP3.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate?
The IUPAC name of (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate (CID 22416521) is (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate.
What is the SMILES notation for (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate?
The canonical SMILES for (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate is CC1(C)Cc2cc(Cl)cc(C(=O)OC3CC4CC5CC(C3)N4CC5O)c2O1.
What is the InChIKey of (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate?
The InChIKey is MKFUPDDTJDQJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-21(2)9-12-3-13(22)6-17(19(12)27-21)20(25)26-16-7-14-4-11-5-15(8-16)23(14)10-18(11)24/h3,6,11,14-16,18,24H,4-5,7-10H2,1-2H3.
What are the key properties of (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate?
(10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate is sourced from PubChem (CID 22416521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).