3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid

C14H17NO5 — CID 81064781

IUPAC3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)c1ccc2c(c1)OCO2)CC(=O)O
InChIInChI=1S/C14H17NO5/c1-2-9(5-13(16)17)7-15-14(18)10-3-4-11-12(6-10)20-8-19-11/h3-4,6,9H,2,5,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyZGEYYHDWBNEMJD-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.65
Rot. Bonds6

About 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid

3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid (PubChem CID 81064781) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
PubChem CID81064781
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)c1ccc2c(c1)OCO2)CC(=O)O
InChIInChI=1S/C14H17NO5/c1-2-9(5-13(16)17)7-15-14(18)10-3-4-11-12(6-10)20-8-19-11/h3-4,6,9H,2,5,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyZGEYYHDWBNEMJD-UHFFFAOYSA-N
XLogP1.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397
3-[[(4-propan-2-ylbenzoyl)amino]methyl]pentanoic acid
CID 81065974
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
CID 107156512
3-[[(3-methoxy-4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81064154
N-[2-(4-methylpiperidin-1-yl)propyl]-1,3-benzodioxole-5-carboxamide
CID 112502468
3-[[(1-methyl-2-oxopyridine-4-carbonyl)amino]methyl]pentanoic acid
CID 81065047

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid (CID 81064781) is 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid is CCC(CNC(=O)c1ccc2c(c1)OCO2)CC(=O)O.
What is the InChIKey of 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid?
The InChIKey is ZGEYYHDWBNEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-9(5-13(16)17)7-15-14(18)10-3-4-11-12(6-10)20-8-19-11/h3-4,6,9H,2,5,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid?
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81064781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).