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

C16H21NO5 — CID 97201372

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccc2c(c1)OCCO2)N1CCC(CO)CC1
InChIInChI=1S/C16H21NO5/c18-10-11-3-5-17(6-4-11)15(16(19)20)12-1-2-13-14(9-12)22-8-7-21-13/h1-2,9,11,15,18H,3-8,10H2,(H,19,20)/t15-/m0/s1
InChIKeyMCMAZWNFJONWIO-HNNXBMFYSA-N
MW307.35 g/mol
LogP1.29
Rot. Bonds4

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

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid (PubChem CID 97201372) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
PubChem CID97201372
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccc2c(c1)OCCO2)N1CCC(CO)CC1
InChIInChI=1S/C16H21NO5/c18-10-11-3-5-17(6-4-11)15(16(19)20)12-1-2-13-14(9-12)22-8-7-21-13/h1-2,9,11,15,18H,3-8,10H2,(H,19,20)/t15-/m0/s1
InChIKeyMCMAZWNFJONWIO-HNNXBMFYSA-N
XLogP1.29
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
CID 97191408
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97208156
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
2-(3,4-dihydro-2H-chromen-6-yl)-2-pyrrolidin-1-ylacetic acid
CID 82485168
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065217
2-[4-(hydroxymethyl)piperidin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 110891598
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid
CID 84749040
(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
CID 97211190
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylethanol
CID 82091216
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid (CID 97201372) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid is O=C(O)[C@H](c1ccc2c(c1)OCCO2)N1CCC(CO)CC1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid?
The InChIKey is MCMAZWNFJONWIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO5/c18-10-11-3-5-17(6-4-11)15(16(19)20)12-1-2-13-14(9-12)22-8-7-21-13/h1-2,9,11,15,18H,3-8,10H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 97201372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).