2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid

C16H21NO4 — CID 65059851

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H21NO4/c18-16(19)9-12-2-1-5-17(10-12)11-13-3-4-14-15(8-13)21-7-6-20-14/h3-4,8,12H,1-2,5-7,9-11H2,(H,18,19)
InChIKeyZJNZWBCSGVQTDO-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid (PubChem CID 65059851) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
PubChem CID65059851
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H21NO4/c18-16(19)9-12-2-1-5-17(10-12)11-13-3-4-14-15(8-13)21-7-6-20-14/h3-4,8,12H,1-2,5-7,9-11H2,(H,18,19)
InChIKeyZJNZWBCSGVQTDO-UHFFFAOYSA-N
XLogP2.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]acetic acid
CID 66433927
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95206581
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
CID 65059942
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204325
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135268
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 65068120
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
CID 129489197
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid (CID 65059851) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(Cc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid?
The InChIKey is ZJNZWBCSGVQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-16(19)9-12-2-1-5-17(10-12)11-13-3-4-14-15(8-13)21-7-6-20-14/h3-4,8,12H,1-2,5-7,9-11H2,(H,18,19).
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 65059851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).