acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid

C13H15NO5 — CID 163562870

IUPACacetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid
SMILESCC(=O)N(Cc1cccc2c1OC(C)(C)O2)C(=O)O
InChIInChI=1S/C13H15NO5/c1-8(15)14(12(16)17)7-9-5-4-6-10-11(9)19-13(2,3)18-10/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyFSTAEULXONRURL-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.22
Rot. Bonds2

About acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid

acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid (PubChem CID 163562870) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid.

Molecular Properties

Compound Nameacetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid
PubChem CID163562870
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameacetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid
SMILESCC(=O)N(Cc1cccc2c1OC(C)(C)O2)C(=O)O
InChIInChI=1S/C13H15NO5/c1-8(15)14(12(16)17)7-9-5-4-6-10-11(9)19-13(2,3)18-10/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyFSTAEULXONRURL-UHFFFAOYSA-N
XLogP2.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
CID 91551144
methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride
CID 140552270
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate
CID 86690732
2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 68971320
[3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid
CID 21432801
5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid
CID 18966288
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
N-acetyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 91715642
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate
CID 21481699
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938
3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide
CID 175424755

Frequently Asked Questions

What is the IUPAC name of acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid?
The IUPAC name of acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid (CID 163562870) is acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid.
What is the SMILES notation for acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid?
The canonical SMILES for acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid is CC(=O)N(Cc1cccc2c1OC(C)(C)O2)C(=O)O.
What is the InChIKey of acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid?
The InChIKey is FSTAEULXONRURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)14(12(16)17)7-9-5-4-6-10-11(9)19-13(2,3)18-10/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid?
acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid has a molecular weight of 265.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid is sourced from PubChem (CID 163562870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).