methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate

C17H17FN2O4 — CID 166689544

IUPACmethyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cccc3c2O[C@@](C)(F)O3)c(N)c1
InChIInChI=1S/C17H17FN2O4/c1-17(18)23-14-5-3-4-11(15(14)24-17)9-20-13-7-6-10(8-12(13)19)16(21)22-2/h3-8,20H,9,19H2,1-2H3/t17-/m0/s1
InChIKeyTVMUHNAUCIQHNI-KRWDZBQOSA-N
MW332.33 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate

methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate (PubChem CID 166689544) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate
PubChem CID166689544
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Namemethyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cccc3c2O[C@@](C)(F)O3)c(N)c1
InChIInChI=1S/C17H17FN2O4/c1-17(18)23-14-5-3-4-11(15(14)24-17)9-20-13-7-6-10(8-12(13)19)16(21)22-2/h3-8,20H,9,19H2,1-2H3/t17-/m0/s1
InChIKeyTVMUHNAUCIQHNI-KRWDZBQOSA-N
XLogP3.08
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
CID 130293602
methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
CID 62525114
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
CID 130293579
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
3-amino-4-[(2-methoxyphenyl)methylamino]benzamide
CID 43448336
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
3-amino-N,N-dimethyl-4-[(2-methylphenyl)methylamino]benzamide
CID 82992007

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate (CID 166689544) is methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate is COC(=O)c1ccc(NCc2cccc3c2O[C@@](C)(F)O3)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate?
The InChIKey is TVMUHNAUCIQHNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-17(18)23-14-5-3-4-11(15(14)24-17)9-20-13-7-6-10(8-12(13)19)16(21)22-2/h3-8,20H,9,19H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate?
methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate has a molecular weight of 332.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate is sourced from PubChem (CID 166689544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).