7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid

C21H28ClNO5 — CID 175434415

IUPAC7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid
SMILESCOC1CC(N2CCC(C3(C)Oc4cc(Cl)cc(C(=O)O)c4C(C)O3)CC2)C1
InChIInChI=1S/C21H28ClNO5/c1-12-19-17(20(24)25)8-14(22)9-18(19)28-21(2,27-12)13-4-6-23(7-5-13)15-10-16(11-15)26-3/h8-9,12-13,15-16H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyLBEKEGXEROYOGF-UHFFFAOYSA-N
MW409.91 g/mol
LogP4.11
Rot. Bonds4

About 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid

7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid (PubChem CID 175434415) has the molecular formula C21H28ClNO5 and a molecular weight of 409.91 g/mol. Its IUPAC name is 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid
PubChem CID175434415
Molecular FormulaC21H28ClNO5
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid
SMILESCOC1CC(N2CCC(C3(C)Oc4cc(Cl)cc(C(=O)O)c4C(C)O3)CC2)C1
InChIInChI=1S/C21H28ClNO5/c1-12-19-17(20(24)25)8-14(22)9-18(19)28-21(2,27-12)13-4-6-23(7-5-13)15-10-16(11-15)26-3/h8-9,12-13,15-16H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyLBEKEGXEROYOGF-UHFFFAOYSA-N
XLogP4.11
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid (CID 175434415) is 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid is COC1CC(N2CCC(C3(C)Oc4cc(Cl)cc(C(=O)O)c4C(C)O3)CC2)C1.
What is the InChIKey of 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid?
The InChIKey is LBEKEGXEROYOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO5/c1-12-19-17(20(24)25)8-14(22)9-18(19)28-21(2,27-12)13-4-6-23(7-5-13)15-10-16(11-15)26-3/h8-9,12-13,15-16H,4-7,10-11H2,1-3H3,(H,24,25).
What are the key properties of 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid?
7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid has a molecular weight of 409.91 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-(3-methoxycyclobutyl)piperidin-4-yl]-2,4-dimethyl-4H-1,3-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 175434415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).