3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol

C7H15NO4 — CID 19349179

IUPAC3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol
SMILESCC1(C)OC(N)(CC(O)CO)O1
InChIInChI=1S/C7H15NO4/c1-6(2)11-7(8,12-6)3-5(10)4-9/h5,9-10H,3-4,8H2,1-2H3
InChIKeyFXWRSQAUOOVVRS-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.87
Rot. Bonds3

About 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol

3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol (PubChem CID 19349179) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol
PubChem CID19349179
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol
SMILESCC1(C)OC(N)(CC(O)CO)O1
InChIInChI=1S/C7H15NO4/c1-6(2)11-7(8,12-6)3-5(10)4-9/h5,9-10H,3-4,8H2,1-2H3
InChIKeyFXWRSQAUOOVVRS-UHFFFAOYSA-N
XLogP-0.87
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methyl-1,3-dioxolan-2-yl)propane-1,2-diol
CID 71381727
methanethiol;propane-1,2,3-triol
CID 19920877
1,3-bis(2-methyloxiran-2-yl)propan-2-ol
CID 88762756
CID 160843248
CID 160843248
gold;propane-1,2,3-triol
CID 87239797
propane-1,2,3-triol;tetrahydrochloride
CID 163704230
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
propane-1,2,3-triol;propan-2-ol;hydrochloride
CID 174488065
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
4-aminopentane-1,2-diol
CID 12701364
iron(2+);oxygen(2-);propane-1,2,3-triol
CID 157365497

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol?
The IUPAC name of 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol (CID 19349179) is 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol?
The canonical SMILES for 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol is CC1(C)OC(N)(CC(O)CO)O1.
What is the InChIKey of 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol?
The InChIKey is FXWRSQAUOOVVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-6(2)11-7(8,12-6)3-5(10)4-9/h5,9-10H,3-4,8H2,1-2H3.
What are the key properties of 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol?
3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol has a molecular weight of 177.20 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,4-dimethyl-1,3-dioxetan-2-yl)propane-1,2-diol is sourced from PubChem (CID 19349179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).