methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate

C14H17NO4 — CID 115247460

IUPACmethyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNc2cc3c(cc2C)OCO3)CC1
InChIInChI=1S/C14H17NO4/c1-9-5-11-12(19-8-18-11)6-10(9)15-7-14(3-4-14)13(16)17-2/h5-6,15H,3-4,7-8H2,1-2H3
InChIKeyRHUDUTSXJPTYIB-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.09
Rot. Bonds4

About methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate

methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate (PubChem CID 115247460) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate
PubChem CID115247460
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNc2cc3c(cc2C)OCO3)CC1
InChIInChI=1S/C14H17NO4/c1-9-5-11-12(19-8-18-11)6-10(9)15-7-14(3-4-14)13(16)17-2/h5-6,15H,3-4,7-8H2,1-2H3
InChIKeyRHUDUTSXJPTYIB-UHFFFAOYSA-N
XLogP2.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(2,4,5-trimethylanilino)methyl]cyclopropane-1-carboxylate
CID 115247433
methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115233605
methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
CID 115247224
1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242026
methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate
CID 116963940
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
[1-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]cyclopropyl]methanol
CID 115243248
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
1-(hydroxymethyl)-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 115182186
3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248282
methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
CID 115248582

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate (CID 115247460) is methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate is COC(=O)C1(CNc2cc3c(cc2C)OCO3)CC1.
What is the InChIKey of methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate?
The InChIKey is RHUDUTSXJPTYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-5-11-12(19-8-18-11)6-10(9)15-7-14(3-4-14)13(16)17-2/h5-6,15H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate?
methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115247460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).