3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid

C18H19NO5 — CID 101250629

IUPAC3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid
SMILESCCC(OC(=O)NCc1ccccc1)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C18H19NO5/c1-2-16(23-15-10-6-9-14(11-15)17(20)21)24-18(22)19-12-13-7-4-3-5-8-13/h3-11,16H,2,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyBIEYMFHSDIFIAC-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.43
Rot. Bonds7

About 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid

3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid (PubChem CID 101250629) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid
PubChem CID101250629
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid
SMILESCCC(OC(=O)NCc1ccccc1)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C18H19NO5/c1-2-16(23-15-10-6-9-14(11-15)17(20)21)24-18(22)19-12-13-7-4-3-5-8-13/h3-11,16H,2,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyBIEYMFHSDIFIAC-UHFFFAOYSA-N
XLogP3.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid
CID 46229622
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
CID 17150022
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
N-benzyl-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 9253278
N-benzyl-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 9253281
1-(3-acetamidophenoxy)butan-2-yl N-benzylcarbamate
CID 10926375
4-[(2-phenoxybutanoylamino)methyl]benzoic acid
CID 17171934
1-phenylmethoxybutan-2-yl N-benzylcarbamate
CID 101250617

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid?
The IUPAC name of 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid (CID 101250629) is 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid.
What is the SMILES notation for 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid?
The canonical SMILES for 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid is CCC(OC(=O)NCc1ccccc1)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid?
The InChIKey is BIEYMFHSDIFIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-2-16(23-15-10-6-9-14(11-15)17(20)21)24-18(22)19-12-13-7-4-3-5-8-13/h3-11,16H,2,12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid?
3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid is sourced from PubChem (CID 101250629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).