methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate

C13H15NO5 — CID 16758971

IUPACmethyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
SMILESCOC(=O)NC(CC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-8(15)5-10(14-13(16)17-2)9-3-4-11-12(6-9)19-7-18-11/h3-4,6,10H,5,7H2,1-2H3,(H,14,16)
InChIKeyYUQQSERTDLEULN-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.79
Rot. Bonds4

About methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate

methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate (PubChem CID 16758971) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
PubChem CID16758971
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
SMILESCOC(=O)NC(CC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-8(15)5-10(14-13(16)17-2)9-3-4-11-12(6-9)19-7-18-11/h3-4,6,10H,5,7H2,1-2H3,(H,14,16)
InChIKeyYUQQSERTDLEULN-UHFFFAOYSA-N
XLogP1.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
CID 3661414
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate
CID 7085105

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate?
The IUPAC name of methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate (CID 16758971) is methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate.
What is the SMILES notation for methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate?
The canonical SMILES for methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate is COC(=O)NC(CC(C)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate?
The InChIKey is YUQQSERTDLEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)5-10(14-13(16)17-2)9-3-4-11-12(6-9)19-7-18-11/h3-4,6,10H,5,7H2,1-2H3,(H,14,16).
What are the key properties of methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate?
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate has a molecular weight of 265.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate is sourced from PubChem (CID 16758971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).