2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid

C15H17NO6 — CID 119215665

IUPAC2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C15H17NO6/c17-13(18)8-15(3-5-20-6-4-15)16-14(19)10-1-2-11-12(7-10)22-9-21-11/h1-2,7H,3-6,8-9H2,(H,16,19)(H,17,18)
InChIKeyBLXIXZTVBBKAGJ-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid

2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid (PubChem CID 119215665) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
PubChem CID119215665
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C15H17NO6/c17-13(18)8-15(3-5-20-6-4-15)16-14(19)10-1-2-11-12(7-10)22-9-21-11/h1-2,7H,3-6,8-9H2,(H,16,19)(H,17,18)
InChIKeyBLXIXZTVBBKAGJ-UHFFFAOYSA-N
XLogP1.17
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917
2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214924
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid
CID 120686827
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
2-[4-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]oxan-4-yl]acetic acid
CID 120521387
2-[4-[(4-cyclopentyloxy-3-methoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119215445
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 120521397
2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid
CID 120521612

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid (CID 119215665) is 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid?
The InChIKey is BLXIXZTVBBKAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c17-13(18)8-15(3-5-20-6-4-15)16-14(19)10-1-2-11-12(7-10)22-9-21-11/h1-2,7H,3-6,8-9H2,(H,16,19)(H,17,18).
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid?
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid has a molecular weight of 307.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid is sourced from PubChem (CID 119215665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).