2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid

C14H17NO3 — CID 65059771

IUPAC2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1ccc2c(c1)CCO2)C1CC1
InChIInChI=1S/C14H17NO3/c16-14(17)13(10-2-3-10)15-8-9-1-4-12-11(7-9)5-6-18-12/h1,4,7,10,13,15H,2-3,5-6,8H2,(H,16,17)
InChIKeyKCUGSCJRFFIYIF-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.57
Rot. Bonds5

About 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid

2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid (PubChem CID 65059771) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid
PubChem CID65059771
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1ccc2c(c1)CCO2)C1CC1
InChIInChI=1S/C14H17NO3/c16-14(17)13(10-2-3-10)15-8-9-1-4-12-11(7-9)5-6-18-12/h1,4,7,10,13,15H,2-3,5-6,8H2,(H,16,17)
InChIKeyKCUGSCJRFFIYIF-UHFFFAOYSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-phenylmethanamine
CID 43804387
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-2-(oxan-4-yl)acetic acid
CID 167842135
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
2-cyclopropyl-2-[(4-cyclopropylphenyl)methylamino]acetic acid
CID 79978602
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-1-ol
CID 93297893
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
CID 66479518
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
(2R)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-phenylpropan-1-ol
CID 104922890
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid (CID 65059771) is 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid is O=C(O)C(NCc1ccc2c(c1)CCO2)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid?
The InChIKey is KCUGSCJRFFIYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(17)13(10-2-3-10)15-8-9-1-4-12-11(7-9)5-6-18-12/h1,4,7,10,13,15H,2-3,5-6,8H2,(H,16,17).
What are the key properties of 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid?
2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid has a molecular weight of 247.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid is sourced from PubChem (CID 65059771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).