(2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid

C21H24N2O6 — CID 67222239

IUPAC(2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid
SMILESCC(C)(C)CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2ccc3cccnc3c2)C1=O
InChIInChI=1S/C21H24N2O6/c1-21(2,3)12-16(24)29-18(20(26)27)17-19(25)23(9-10-28-17)14-7-6-13-5-4-8-22-15(13)11-14/h4-8,11,17-18H,9-10,12H2,1-3H3,(H,26,27)/t17-,18-/m1/s1
InChIKeyXJZXZYHUWUGCQX-QZTJIDSGSA-N
MW400.43 g/mol
LogP2.40
Rot. Bonds5

About (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid

(2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid (PubChem CID 67222239) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid
PubChem CID67222239
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid
SMILESCC(C)(C)CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2ccc3cccnc3c2)C1=O
InChIInChI=1S/C21H24N2O6/c1-21(2,3)12-16(24)29-18(20(26)27)17-19(25)23(9-10-28-17)14-7-6-13-5-4-8-22-15(13)11-14/h4-8,11,17-18H,9-10,12H2,1-3H3,(H,26,27)/t17-,18-/m1/s1
InChIKeyXJZXZYHUWUGCQX-QZTJIDSGSA-N
XLogP2.40
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid (CID 67222239) is (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid is CC(C)(C)CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2ccc3cccnc3c2)C1=O.
What is the InChIKey of (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid?
The InChIKey is XJZXZYHUWUGCQX-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(2,3)12-16(24)29-18(20(26)27)17-19(25)23(9-10-28-17)14-7-6-13-5-4-8-22-15(13)11-14/h4-8,11,17-18H,9-10,12H2,1-3H3,(H,26,27)/t17-,18-/m1/s1.
What are the key properties of (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid?
(2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid has a molecular weight of 400.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid is sourced from PubChem (CID 67222239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).