4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid

C15H21NO4 — CID 66253097

IUPAC4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1ccccc1O)C1COCC1C(=O)O
InChIInChI=1S/C15H21NO4/c1-2-7-16(8-11-5-3-4-6-14(11)17)13-10-20-9-12(13)15(18)19/h3-6,12-13,17H,2,7-10H2,1H3,(H,18,19)
InChIKeyFSCDELDZCVUODZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.70
Rot. Bonds6

About 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid

4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid (PubChem CID 66253097) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
PubChem CID66253097
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1ccccc1O)C1COCC1C(=O)O
InChIInChI=1S/C15H21NO4/c1-2-7-16(8-11-5-3-4-6-14(11)17)13-10-20-9-12(13)15(18)19/h3-6,12-13,17H,2,7-10H2,1H3,(H,18,19)
InChIKeyFSCDELDZCVUODZ-UHFFFAOYSA-N
XLogP1.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254196
4-[furan-3-ylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253874
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672
4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254018
4-[(3-methyl-2-pyridinyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 115982215
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[propyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558026
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66252296
4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253439
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid
CID 66253206
4-[propyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66252286

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid (CID 66253097) is 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid is CCCN(Cc1ccccc1O)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid?
The InChIKey is FSCDELDZCVUODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-7-16(8-11-5-3-4-6-14(11)17)13-10-20-9-12(13)15(18)19/h3-6,12-13,17H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid?
4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66253097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).