(2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid

C8H15NO4 — CID 139557105

IUPAC(2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid
SMILESCC1(NC(=O)O)COC(C)(C)OC1
InChIInChI=1S/C8H15NO4/c1-7(2)12-4-8(3,5-13-7)9-6(10)11/h9H,4-5H2,1-3H3,(H,10,11)
InChIKeyLEJKGCQIYIXHER-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.80
Rot. Bonds1

About (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid

(2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid (PubChem CID 139557105) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid.

Molecular Properties

Compound Name(2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid
PubChem CID139557105
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid
SMILESCC1(NC(=O)O)COC(C)(C)OC1
InChIInChI=1S/C8H15NO4/c1-7(2)12-4-8(3,5-13-7)9-6(10)11/h9H,4-5H2,1-3H3,(H,10,11)
InChIKeyLEJKGCQIYIXHER-UHFFFAOYSA-N
XLogP0.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid?
The IUPAC name of (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid (CID 139557105) is (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid.
What is the SMILES notation for (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid?
The canonical SMILES for (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid is CC1(NC(=O)O)COC(C)(C)OC1.
What is the InChIKey of (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid?
The InChIKey is LEJKGCQIYIXHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-7(2)12-4-8(3,5-13-7)9-6(10)11/h9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid?
(2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid has a molecular weight of 189.21 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5-trimethyl-1,3-dioxan-5-yl)carbamic acid is sourced from PubChem (CID 139557105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).