ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate

C20H31FN2O2 — CID 90458692

IUPACethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1cc(N)c(N(CC(C)C)CC(C)C)cc1F
InChIInChI=1S/C20H31FN2O2/c1-6-25-20(24)16-7-14(16)15-8-18(22)19(9-17(15)21)23(10-12(2)3)11-13(4)5/h8-9,12-14,16H,6-7,10-11,22H2,1-5H3
InChIKeyWBCTZIBJPNZUNT-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.19
Rot. Bonds8

About ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate

ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 90458692) has the molecular formula C20H31FN2O2 and a molecular weight of 350.48 g/mol. Its IUPAC name is ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate
PubChem CID90458692
Molecular FormulaC20H31FN2O2
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Nameethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1cc(N)c(N(CC(C)C)CC(C)C)cc1F
InChIInChI=1S/C20H31FN2O2/c1-6-25-20(24)16-7-14(16)15-8-18(22)19(9-17(15)21)23(10-12(2)3)11-13(4)5/h8-9,12-14,16H,6-7,10-11,22H2,1-5H3
InChIKeyWBCTZIBJPNZUNT-UHFFFAOYSA-N
XLogP4.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate (CID 90458692) is ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1cc(N)c(N(CC(C)C)CC(C)C)cc1F.
What is the InChIKey of ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate?
The InChIKey is WBCTZIBJPNZUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O2/c1-6-25-20(24)16-7-14(16)15-8-18(22)19(9-17(15)21)23(10-12(2)3)11-13(4)5/h8-9,12-14,16H,6-7,10-11,22H2,1-5H3.
What are the key properties of ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate?
ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90458692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).