3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid

C15H19NO6 — CID 125439013

IUPAC3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C(=O)N(C)C[C@H]2COCCO2)c1
InChIInChI=1S/C15H19NO6/c1-16(8-13-9-21-3-4-22-13)14(17)10-5-11(15(18)19)7-12(6-10)20-2/h5-7,13H,3-4,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeySZSKBIANQHRWSS-ZDUSSCGKSA-N
MW309.32 g/mol
LogP0.88
Rot. Bonds5

About 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid

3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid (PubChem CID 125439013) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid
PubChem CID125439013
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C(=O)N(C)C[C@H]2COCCO2)c1
InChIInChI=1S/C15H19NO6/c1-16(8-13-9-21-3-4-22-13)14(17)10-5-11(15(18)19)7-12(6-10)20-2/h5-7,13H,3-4,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeySZSKBIANQHRWSS-ZDUSSCGKSA-N
XLogP0.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
CID 86287110
1,4-dioxan-2-ylmethyl(methyl)carbamic acid
CID 68851137
3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid
CID 154905672
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205808
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205809
3,4,5-trimethoxy-N-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 110710510
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3,3-diphenylpropanamide
CID 86286846
6-amino-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 86285322
3-chloro-N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138024027
2-amino-3,5-dimethoxy-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 115950596
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methyl-5-oxo-5-phenylpentanamide
CID 99971759
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 29115615

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid (CID 125439013) is 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(C(=O)N(C)C[C@H]2COCCO2)c1.
What is the InChIKey of 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid?
The InChIKey is SZSKBIANQHRWSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO6/c1-16(8-13-9-21-3-4-22-13)14(17)10-5-11(15(18)19)7-12(6-10)20-2/h5-7,13H,3-4,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid?
3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid has a molecular weight of 309.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid is sourced from PubChem (CID 125439013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).