(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate

C10H9O3- — CID 7106477

IUPAC(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESC[C@H]1Cc2cc(C(=O)[O-])ccc2O1
InChIInChI=1S/C10H10O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-3,5-6H,4H2,1H3,(H,11,12)/p-1/t6-/m0/s1
InChIKeyNXNQXQFRCVUXIN-LURJTMIESA-M
MW177.18 g/mol
LogP0.37
Rot. Bonds1

About (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate

(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 7106477) has the molecular formula C10H9O3- and a molecular weight of 177.18 g/mol. Its IUPAC name is (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID7106477
Molecular FormulaC10H9O3-
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESC[C@H]1Cc2cc(C(=O)[O-])ccc2O1
InChIInChI=1S/C10H10O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-3,5-6H,4H2,1H3,(H,11,12)/p-1/t6-/m0/s1
InChIKeyNXNQXQFRCVUXIN-LURJTMIESA-M
XLogP0.37
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate 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

2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476480
cyclobutyl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297096
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 43297079
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trifluorophenyl)methanone
CID 65101051
2,2,3,3-tetrafluoro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 114032796
(4-ethylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297054
(1-methylcyclohexyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 106826587
(3-chlorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297105
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
2-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)benzoic acid
CID 43297113
(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81471610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate (CID 7106477) is (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate is C[C@H]1Cc2cc(C(=O)[O-])ccc2O1.
What is the InChIKey of (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is NXNQXQFRCVUXIN-LURJTMIESA-M. The full InChI is InChI=1S/C10H10O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-3,5-6H,4H2,1H3,(H,11,12)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 177.18 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 7106477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).