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

C16H21NO4 — CID 79609676

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C16H21NO4/c18-16(19)10-12-3-5-17(6-4-12)11-13-1-2-14-15(9-13)21-8-7-20-14/h1-2,9,12H,3-8,10-11H2,(H,18,19)
InChIKeySOSCOKYMXAKIQN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds4

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

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 79609676) 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-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
PubChem CID79609676
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C16H21NO4/c18-16(19)10-12-3-5-17(6-4-12)11-13-1-2-14-15(9-13)21-8-7-20-14/h1-2,9,12H,3-8,10-11H2,(H,18,19)
InChIKeySOSCOKYMXAKIQN-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-3-yl]acetic acid
CID 65059851
N-benzhydryl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetamide
CID 10344048
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]acetic acid
CID 66433927
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
CID 129489197
(2S)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129489011
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
2-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606523
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 65068120
[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 26315830

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid (CID 79609676) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is SOSCOKYMXAKIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-16(19)10-12-3-5-17(6-4-12)11-13-1-2-14-15(9-13)21-8-7-20-14/h1-2,9,12H,3-8,10-11H2,(H,18,19).
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-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-4-yl]acetic acid is sourced from PubChem (CID 79609676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).