1,4-dioxan-2-ylmethyl(methyl)carbamic acid

C7H13NO4 — CID 68851137

IUPAC1,4-dioxan-2-ylmethyl(methyl)carbamic acid
SMILESCN(CC1COCCO1)C(=O)O
InChIInChI=1S/C7H13NO4/c1-8(7(9)10)4-6-5-11-2-3-12-6/h6H,2-5H2,1H3,(H,9,10)
InChIKeyKCUYSRRGEWTNKB-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.01
Rot. Bonds2

About 1,4-dioxan-2-ylmethyl(methyl)carbamic acid

1,4-dioxan-2-ylmethyl(methyl)carbamic acid (PubChem CID 68851137) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 1,4-dioxan-2-ylmethyl(methyl)carbamic acid.

Molecular Properties

Compound Name1,4-dioxan-2-ylmethyl(methyl)carbamic acid
PubChem CID68851137
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name1,4-dioxan-2-ylmethyl(methyl)carbamic acid
SMILESCN(CC1COCCO1)C(=O)O
InChIInChI=1S/C7H13NO4/c1-8(7(9)10)4-6-5-11-2-3-12-6/h6H,2-5H2,1H3,(H,9,10)
InChIKeyKCUYSRRGEWTNKB-UHFFFAOYSA-N
XLogP0.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl(oxiran-2-ylmethyl)carbamic acid
CID 87093362
methyl(oxolan-2-ylmethyl)carbamic acid
CID 90935828
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3,3-diphenylpropanamide
CID 86286846
tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid
CID 66972068
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methyl-5-oxo-5-phenylpentanamide
CID 99971759
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
CID 125446643
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
CID 125446642
3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid
CID 125439013
2-(1,4-dioxan-2-yl)acetic acid
CID 18469226
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
CID 86287110
6-amino-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 86285322
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 97041010

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-ylmethyl(methyl)carbamic acid?
The IUPAC name of 1,4-dioxan-2-ylmethyl(methyl)carbamic acid (CID 68851137) is 1,4-dioxan-2-ylmethyl(methyl)carbamic acid.
What is the SMILES notation for 1,4-dioxan-2-ylmethyl(methyl)carbamic acid?
The canonical SMILES for 1,4-dioxan-2-ylmethyl(methyl)carbamic acid is CN(CC1COCCO1)C(=O)O.
What is the InChIKey of 1,4-dioxan-2-ylmethyl(methyl)carbamic acid?
The InChIKey is KCUYSRRGEWTNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-8(7(9)10)4-6-5-11-2-3-12-6/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 1,4-dioxan-2-ylmethyl(methyl)carbamic acid?
1,4-dioxan-2-ylmethyl(methyl)carbamic acid has a molecular weight of 175.18 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-ylmethyl(methyl)carbamic acid is sourced from PubChem (CID 68851137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).