1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid

C13H13NO3 — CID 116943154

IUPAC1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid
SMILESNC(c1coc2ccccc12)C1(C(=O)O)CC1
InChIInChI=1S/C13H13NO3/c14-11(13(5-6-13)12(15)16)9-7-17-10-4-2-1-3-8(9)10/h1-4,7,11H,5-6,14H2,(H,15,16)
InChIKeyBDQIVQOKUNYCRQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.30
Rot. Bonds3

About 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid

1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116943154) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116943154
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid
SMILESNC(c1coc2ccccc12)C1(C(=O)O)CC1
InChIInChI=1S/C13H13NO3/c14-11(13(5-6-13)12(15)16)9-7-17-10-4-2-1-3-8(9)10/h1-4,7,11H,5-6,14H2,(H,15,16)
InChIKeyBDQIVQOKUNYCRQ-UHFFFAOYSA-N
XLogP2.30
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylate
CID 116944424
1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958973
1-amino-1-(1-benzofuran-3-yl)propan-2-one
CID 55273195
[3-(aminomethyl)oxetan-3-yl]-(1-benzofuran-3-yl)methanamine
CID 116945009
4-amino-4-(1-benzofuran-3-yl)butan-2-one
CID 116940622
3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid
CID 116944676
2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid
CID 116957427
1-benzofuran-3-yl(chloro)methanamine
CID 116947842
2-amino-2-(1-benzofuran-3-yl)-N-methylacetohydrazide
CID 116849007
[(R)-1-benzofuran-3-yl(phenyl)methyl]urea
CID 871475
1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944083
1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944055

Frequently Asked Questions

What is the IUPAC name of 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid (CID 116943154) is 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid is NC(c1coc2ccccc12)C1(C(=O)O)CC1.
What is the InChIKey of 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BDQIVQOKUNYCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c14-11(13(5-6-13)12(15)16)9-7-17-10-4-2-1-3-8(9)10/h1-4,7,11H,5-6,14H2,(H,15,16).
What are the key properties of 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid?
1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116943154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).