(3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid

C9H8ClNO3 — CID 131173106

IUPAC(3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESN[C@H]1COc2cc(Cl)cc(C(=O)O)c21
InChIInChI=1S/C9H8ClNO3/c10-4-1-5(9(12)13)8-6(11)3-14-7(8)2-4/h1-2,6H,3,11H2,(H,12,13)/t6-/m0/s1
InChIKeyRRQCPEQIEWETOA-LURJTMIESA-N
MW213.62 g/mol
LogP1.43
Rot. Bonds1

About (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid

(3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid (PubChem CID 131173106) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid
PubChem CID131173106
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name(3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESN[C@H]1COc2cc(Cl)cc(C(=O)O)c21
InChIInChI=1S/C9H8ClNO3/c10-4-1-5(9(12)13)8-6(11)3-14-7(8)2-4/h1-2,6H,3,11H2,(H,12,13)/t6-/m0/s1
InChIKeyRRQCPEQIEWETOA-LURJTMIESA-N
XLogP1.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-6-fluoro-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 131128284
(3R)-3-amino-6-iodo-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 130778504
(3R)-3-amino-4-fluoro-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55271064
7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid
CID 175481806
(3S)-3-amino-4-iodo-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 131123038
(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55294350
methyl (3S)-3-amino-2,3-dihydro-1-benzofuran-4-carboxylate
CID 130722266
(3S)-4-chloro-6-methoxy-2,3-dihydro-1-benzofuran-3-amine
CID 130625417
(3S)-3-amino-6-iodo-2,3-dihydro-1-benzofuran-4-ol
CID 130615232
(3S)-3-amino-6-bromo-2,3-dihydro-1-benzofuran-4-ol
CID 131101542
7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 141056369
2-(6-chloro-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 83754448

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The IUPAC name of (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid (CID 131173106) is (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The canonical SMILES for (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid is N[C@H]1COc2cc(Cl)cc(C(=O)O)c21.
What is the InChIKey of (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The InChIKey is RRQCPEQIEWETOA-LURJTMIESA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-4-1-5(9(12)13)8-6(11)3-14-7(8)2-4/h1-2,6H,3,11H2,(H,12,13)/t6-/m0/s1.
What are the key properties of (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid?
(3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid has a molecular weight of 213.62 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-6-chloro-2,3-dihydro-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 131173106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).