(2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H25NO4 — CID 124733118

IUPAC(2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](CC[C@@H]1CCCO1)NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C
InChIInChI=1S/C18H25NO4/c1-12(9-10-14-6-5-11-21-14)19-18(20)17-13(2)22-15-7-3-4-8-16(15)23-17/h3-4,7-8,12-14,17H,5-6,9-11H2,1-2H3,(H,19,20)/t12-,13+,14+,17-/m1/s1
InChIKeyKGAXPONENXRVAD-XJIUQZFPSA-N
MW319.40 g/mol
LogP2.68
Rot. Bonds5

About (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 124733118) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID124733118
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](CC[C@@H]1CCCO1)NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C
InChIInChI=1S/C18H25NO4/c1-12(9-10-14-6-5-11-21-14)19-18(20)17-13(2)22-15-7-3-4-8-16(15)23-17/h3-4,7-8,12-14,17H,5-6,9-11H2,1-2H3,(H,19,20)/t12-,13+,14+,17-/m1/s1
InChIKeyKGAXPONENXRVAD-XJIUQZFPSA-N
XLogP2.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-oxo-2-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]ethyl]benzamide
CID 94800701
N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 119589875
1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
CID 95767331
N-[4-(oxolan-2-yl)butan-2-yl]-3-phenylfuran-2-carboxamide
CID 47091747
N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-3-phenylfuran-2-carboxamide
CID 94798688
2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46808058
2-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]furan-2,5-dicarboxamide
CID 97086861
4,6-dimethyl-2-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-1H-pyridine-3-carboxamide
CID 95906136
N-(4-hydroxycyclohexyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43394161
1-[(4-fluorophenyl)methyl]-1-methyl-3-[4-(oxolan-2-yl)butan-2-yl]urea
CID 60613955
3-chloro-4-hydroxy-N-[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]benzamide
CID 94820204
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 124733118) is (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H](CC[C@@H]1CCCO1)NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C.
What is the InChIKey of (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KGAXPONENXRVAD-XJIUQZFPSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(9-10-14-6-5-11-21-14)19-18(20)17-13(2)22-15-7-3-4-8-16(15)23-17/h3-4,7-8,12-14,17H,5-6,9-11H2,1-2H3,(H,19,20)/t12-,13+,14+,17-/m1/s1.
What are the key properties of (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-N-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 124733118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).