(2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

C20H26ClNO4 — CID 170064537

IUPAC(2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1O[C@@H](C1CCN(CC3CCC3)CC1)CO2
InChIInChI=1S/C20H26ClNO4/c1-12-15(20(23)24)9-16(21)19-18(12)26-17(11-25-19)14-5-7-22(8-6-14)10-13-3-2-4-13/h9,13-14,17H,2-8,10-11H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyWTSZVJZAOFXAHG-QGZVFWFLSA-N
MW379.88 g/mol
LogP4.00
Rot. Bonds4

About (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

(2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (PubChem CID 170064537) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
PubChem CID170064537
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name(2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1O[C@@H](C1CCN(CC3CCC3)CC1)CO2
InChIInChI=1S/C20H26ClNO4/c1-12-15(20(23)24)9-16(21)19-18(12)26-17(11-25-19)14-5-7-22(8-6-14)10-13-3-2-4-13/h9,13-14,17H,2-8,10-11H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyWTSZVJZAOFXAHG-QGZVFWFLSA-N
XLogP4.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The IUPAC name of (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (CID 170064537) is (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.
What is the SMILES notation for (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The canonical SMILES for (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1O[C@@H](C1CCN(CC3CCC3)CC1)CO2.
What is the InChIKey of (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The InChIKey is WTSZVJZAOFXAHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-12-15(20(23)24)9-16(21)19-18(12)26-17(11-25-19)14-5-7-22(8-6-14)10-13-3-2-4-13/h9,13-14,17H,2-8,10-11H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
(2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid has a molecular weight of 379.88 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is sourced from PubChem (CID 170064537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).