1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid

C18H21NO6 — CID 129467345

IUPAC1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C([C@H]1C[C@H]1c1ccc2c(c1)OCCO2)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C18H21NO6/c20-16(19-5-3-18(23,4-6-19)17(21)22)13-10-12(13)11-1-2-14-15(9-11)25-8-7-24-14/h1-2,9,12-13,23H,3-8,10H2,(H,21,22)/t12-,13-/m0/s1
InChIKeyXZDUVLJWFZDQHW-STQMWFEESA-N
MW347.37 g/mol
LogP1.00
Rot. Bonds3

About 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid

1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 129467345) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID129467345
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C([C@H]1C[C@H]1c1ccc2c(c1)OCCO2)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C18H21NO6/c20-16(19-5-3-18(23,4-6-19)17(21)22)13-10-12(13)11-1-2-14-15(9-11)25-8-7-24-14/h1-2,9,12-13,23H,3-8,10H2,(H,21,22)/t12-,13-/m0/s1
InChIKeyXZDUVLJWFZDQHW-STQMWFEESA-N
XLogP1.00
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
CID 119403427
1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251874
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 120805419
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
[4-(1-aminoethyl)piperidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 119520451
(2S)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125119978
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125134182
4-hydroxy-1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119251554
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone
CID 75355053
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251379

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid (CID 129467345) is 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid is O=C([C@H]1C[C@H]1c1ccc2c(c1)OCCO2)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is XZDUVLJWFZDQHW-STQMWFEESA-N. The full InChI is InChI=1S/C18H21NO6/c20-16(19-5-3-18(23,4-6-19)17(21)22)13-10-12(13)11-1-2-14-15(9-11)25-8-7-24-14/h1-2,9,12-13,23H,3-8,10H2,(H,21,22)/t12-,13-/m0/s1.
What are the key properties of 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 129467345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).