2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid

C14H13NO5 — CID 84748399

IUPAC2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1ccco1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO5/c16-14(17)13(15-7-10-2-1-5-18-10)9-3-4-11-12(6-9)20-8-19-11/h1-6,13,15H,7-8H2,(H,16,17)
InChIKeyNKMAHTPYJJPTAA-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.92
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid

2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid (PubChem CID 84748399) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid
PubChem CID84748399
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1ccco1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO5/c16-14(17)13(15-7-10-2-1-5-18-10)9-3-4-11-12(6-9)20-8-19-11/h1-6,13,15H,7-8H2,(H,16,17)
InChIKeyNKMAHTPYJJPTAA-UHFFFAOYSA-N
XLogP1.92
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(furan-2-ylmethylamino)-2-(3-methylphenyl)acetic acid
CID 84750176
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
2-(furan-2-ylmethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 84749415
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
3-(1,3-benzodioxol-5-yl)-N-[2-(furan-2-yl)ethyl]-3-phenylpropanamide
CID 45240746
2-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-2-oxoacetamide
CID 94282177
2-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)acetamide
CID 108996348
N-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)acetamide
CID 110690742
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-4-methylpentanamide
CID 110374423
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17439553

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid (CID 84748399) is 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid is O=C(O)C(NCc1ccco1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid?
The InChIKey is NKMAHTPYJJPTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-14(17)13(15-7-10-2-1-5-18-10)9-3-4-11-12(6-9)20-8-19-11/h1-6,13,15H,7-8H2,(H,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid?
2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid has a molecular weight of 275.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid is sourced from PubChem (CID 84748399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).