methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate

C14H17NO4 — CID 116944302

IUPACmethyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(N)c2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C14H17NO4/c1-17-13(16)14(5-2-6-14)12(15)9-3-4-10-11(7-9)19-8-18-10/h3-4,7,12H,2,5-6,8,15H2,1H3
InChIKeyNJHWXWFKTFYBQM-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.76
Rot. Bonds3

About methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate

methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate (PubChem CID 116944302) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
PubChem CID116944302
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(N)c2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C14H17NO4/c1-17-13(16)14(5-2-6-14)12(15)9-3-4-10-11(7-9)19-8-18-10/h3-4,7,12H,2,5-6,8,15H2,1H3
InChIKeyNJHWXWFKTFYBQM-UHFFFAOYSA-N
XLogP1.76
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine
CID 116943952
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
methyl 1-[amino-(2-fluorophenyl)methyl]cyclobutane-1-carboxylate
CID 116944325
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283

Frequently Asked Questions

What is the IUPAC name of methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate (CID 116944302) is methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate is COC(=O)C1(C(N)c2ccc3c(c2)OCO3)CCC1.
What is the InChIKey of methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate?
The InChIKey is NJHWXWFKTFYBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-13(16)14(5-2-6-14)12(15)9-3-4-10-11(7-9)19-8-18-10/h3-4,7,12H,2,5-6,8,15H2,1H3.
What are the key properties of methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate?
methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116944302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).