ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate

C15H21N3O2 — CID 67978085

IUPACethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate
SMILESCCOC(=O)c1cc(N)c(NC)cc1N1CC2CC2C1
InChIInChI=1S/C15H21N3O2/c1-3-20-15(19)11-5-12(16)13(17-2)6-14(11)18-7-9-4-10(9)8-18/h5-6,9-10,17H,3-4,7-8,16H2,1-2H3
InChIKeyOHANVSBPSCPFQT-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.94
Rot. Bonds4

About ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate

ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate (PubChem CID 67978085) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate
PubChem CID67978085
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nameethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate
SMILESCCOC(=O)c1cc(N)c(NC)cc1N1CC2CC2C1
InChIInChI=1S/C15H21N3O2/c1-3-20-15(19)11-5-12(16)13(17-2)6-14(11)18-7-9-4-10(9)8-18/h5-6,9-10,17H,3-4,7-8,16H2,1-2H3
InChIKeyOHANVSBPSCPFQT-UHFFFAOYSA-N
XLogP1.94
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-bromo-4-(methylamino)benzoate
CID 156537860
ethyl 5-amino-4-(ethylamino)-2-morpholin-4-ylbenzoate
CID 67978022
5-amino-N-(cyclohexylmethyl)-4-(methylamino)-2-piperidin-1-ylbenzamide
CID 123494767
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 129078747
ethyl 2-amino-5-(2,6-dimethylmorpholin-4-yl)benzoate
CID 61312863
ethyl 4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669830
ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 126482466

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate?
The IUPAC name of ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate (CID 67978085) is ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate is CCOC(=O)c1cc(N)c(NC)cc1N1CC2CC2C1.
What is the InChIKey of ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate?
The InChIKey is OHANVSBPSCPFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-20-15(19)11-5-12(16)13(17-2)6-14(11)18-7-9-4-10(9)8-18/h5-6,9-10,17H,3-4,7-8,16H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate?
ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate has a molecular weight of 275.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(methylamino)benzoate is sourced from PubChem (CID 67978085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).