[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid

C9H17NO5 — CID 69005124

IUPAC[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid
SMILESCC1(C)OCC(CNC(=O)O)C(CO)O1
InChIInChI=1S/C9H17NO5/c1-9(2)14-5-6(3-10-8(12)13)7(4-11)15-9/h6-7,10-11H,3-5H2,1-2H3,(H,12,13)
InChIKeyBKTLLEYTCZKBDX-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.01
Rot. Bonds3

About [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid

[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid (PubChem CID 69005124) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid
PubChem CID69005124
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid
SMILESCC1(C)OCC(CNC(=O)O)C(CO)O1
InChIInChI=1S/C9H17NO5/c1-9(2)14-5-6(3-10-8(12)13)7(4-11)15-9/h6-7,10-11H,3-5H2,1-2H3,(H,12,13)
InChIKeyBKTLLEYTCZKBDX-UHFFFAOYSA-N
XLogP0.01
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid?
The IUPAC name of [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid (CID 69005124) is [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid.
What is the SMILES notation for [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid?
The canonical SMILES for [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid is CC1(C)OCC(CNC(=O)O)C(CO)O1.
What is the InChIKey of [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid?
The InChIKey is BKTLLEYTCZKBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-9(2)14-5-6(3-10-8(12)13)7(4-11)15-9/h6-7,10-11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid?
[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid has a molecular weight of 219.24 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid is sourced from PubChem (CID 69005124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).