3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid

C15H17NO4 — CID 103260045

IUPAC3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
SMILESC[C@H](NCCOc1cccc(C(=O)O)c1)c1ccco1
InChIInChI=1S/C15H17NO4/c1-11(14-6-3-8-20-14)16-7-9-19-13-5-2-4-12(10-13)15(17)18/h2-6,8,10-11,16H,7,9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyKRHIKPWPYJERRP-NSHDSACASA-N
MW275.30 g/mol
LogP2.71
Rot. Bonds7

About 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid

3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid (PubChem CID 103260045) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
PubChem CID103260045
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
SMILESC[C@H](NCCOc1cccc(C(=O)O)c1)c1ccco1
InChIInChI=1S/C15H17NO4/c1-11(14-6-3-8-20-14)16-7-9-19-13-5-2-4-12(10-13)15(17)18/h2-6,8,10-11,16H,7,9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyKRHIKPWPYJERRP-NSHDSACASA-N
XLogP2.71
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(furan-2-yl)-N-(2-phenoxyethyl)ethanamine
CID 81400353
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
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3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid
CID 103263529
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-(1-thiophen-2-ylpropan-2-ylamino)ethoxy]benzoic acid
CID 103251829
3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864
3-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]benzoic acid
CID 51704043
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
4-[2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 81392882
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid (CID 103260045) is 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid is C[C@H](NCCOc1cccc(C(=O)O)c1)c1ccco1.
What is the InChIKey of 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid?
The InChIKey is KRHIKPWPYJERRP-NSHDSACASA-N. The full InChI is InChI=1S/C15H17NO4/c1-11(14-6-3-8-20-14)16-7-9-19-13-5-2-4-12(10-13)15(17)18/h2-6,8,10-11,16H,7,9H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid?
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 103260045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).