[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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Related Compounds

(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-4-yl)methanol
CID 130148389
[(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid
CID 69004602
1-[2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-dioxan-5-yl]-N-methylmethanamine
CID 66953648
[(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide
CID 157439015
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-hydroxybutanamide
CID 107390241
[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
CID 174220042
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid
CID 68893918
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dimethylurea
CID 103800989
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
CID 131019543
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015

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).