1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid

C15H21NO3 — CID 113315455

IUPAC1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C1CCCc2occc21
InChIInChI=1S/C15H21NO3/c17-15(18)13-5-2-1-3-9-16(13)12-6-4-7-14-11(12)8-10-19-14/h8,10,12-13H,1-7,9H2,(H,17,18)
InChIKeyHIFYUQRGBNSAGH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.99
Rot. Bonds2

About 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid

1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid (PubChem CID 113315455) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid
PubChem CID113315455
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C1CCCc2occc21
InChIInChI=1S/C15H21NO3/c17-15(18)13-5-2-1-3-9-16(13)12-6-4-7-14-11(12)8-10-19-14/h8,10,12-13H,1-7,9H2,(H,17,18)
InChIKeyHIFYUQRGBNSAGH-UHFFFAOYSA-N
XLogP2.99
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 115467483
1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
CID 65056165
3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 113315450
2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid
CID 83198998
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672796
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide
CID 55571263
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-1-amine
CID 83007266
1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid
CID 114081164
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-2-carboxylic acid
CID 81131448
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964092
(2R)-1-methylsulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-2-carboxamide
CID 97001011
[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]methanamine
CID 113315271

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid (CID 113315455) is 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C1CCCc2occc21.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid?
The InChIKey is HIFYUQRGBNSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-15(18)13-5-2-1-3-9-16(13)12-6-4-7-14-11(12)8-10-19-14/h8,10,12-13H,1-7,9H2,(H,17,18).
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid?
1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid is sourced from PubChem (CID 113315455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).