1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid

C13H13NO4 — CID 65452808

IUPAC1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)c1ccc2c(c1)COC2
InChIInChI=1S/C13H13NO4/c15-11(14-13(3-4-13)12(16)17)8-1-2-9-6-18-7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,14,15)(H,16,17)
InChIKeyDCWYTLXMVDHOCW-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.06
Rot. Bonds3

About 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid

1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid (PubChem CID 65452808) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid
PubChem CID65452808
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)c1ccc2c(c1)COC2
InChIInChI=1S/C13H13NO4/c15-11(14-13(3-4-13)12(16)17)8-1-2-9-6-18-7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,14,15)(H,16,17)
InChIKeyDCWYTLXMVDHOCW-UHFFFAOYSA-N
XLogP1.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanocyclohexyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 62113316
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)oxane-4-carboxylic acid
CID 115291715
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545944
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
(1,3-dihydro-2-benzofuran-5-carbonylamino)thiourea
CID 65216975
N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63744532
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65261387
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
CID 63733070
(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid
CID 80750468
1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 79698757

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid (CID 65452808) is 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)c1ccc2c(c1)COC2.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid?
The InChIKey is DCWYTLXMVDHOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-11(14-13(3-4-13)12(16)17)8-1-2-9-6-18-7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid?
1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65452808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).