(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate

C17H21NO3 — CID 6541641

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)[C@@H]3CCCO3)cc21
InChIInChI=1S/C17H21NO3/c1-11-10-17(2,3)18-14-7-6-12(9-13(11)14)21-16(19)15-5-4-8-20-15/h6-7,9-10,15,18H,4-5,8H2,1-3H3/t15-/m0/s1
InChIKeySQRBRJKPNNKVOT-HNNXBMFYSA-N
MW287.36 g/mol
LogP3.38
Rot. Bonds2

About (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate

(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate (PubChem CID 6541641) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate
PubChem CID6541641
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)[C@@H]3CCCO3)cc21
InChIInChI=1S/C17H21NO3/c1-11-10-17(2,3)18-14-7-6-12(9-13(11)14)21-16(19)15-5-4-8-20-15/h6-7,9-10,15,18H,4-5,8H2,1-3H3/t15-/m0/s1
InChIKeySQRBRJKPNNKVOT-HNNXBMFYSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,2,4-trimethyl-1H-quinolin-6-yl) N-cyclohexylcarbamate
CID 737972
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate
CID 2294173
(2-acetyl-5-methoxyphenyl) (2R)-oxolane-2-carboxylate
CID 124504616
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2869917
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082784
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274947
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082791
6-[(2-methoxyphenyl)methoxy]-2,2,4-trimethyl-1H-quinoline
CID 45484204
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274916
[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
CID 59933324

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate (CID 6541641) is (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate is CC1=CC(C)(C)Nc2ccc(OC(=O)[C@@H]3CCCO3)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate?
The InChIKey is SQRBRJKPNNKVOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-10-17(2,3)18-14-7-6-12(9-13(11)14)21-16(19)15-5-4-8-20-15/h6-7,9-10,15,18H,4-5,8H2,1-3H3/t15-/m0/s1.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate?
(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate is sourced from PubChem (CID 6541641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).