methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate

C18H27FN2O4 — CID 112753858

IUPACmethyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate
SMILESCOC(=O)c1cc(NCCC(C)(C)NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C18H27FN2O4/c1-17(2,3)25-16(23)21-18(4,5)9-10-20-12-7-8-14(19)13(11-12)15(22)24-6/h7-8,11,20H,9-10H2,1-6H3,(H,21,23)
InChIKeyFVYSABPIIRKWAY-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.72
Rot. Bonds6

About methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate

methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate (PubChem CID 112753858) has the molecular formula C18H27FN2O4 and a molecular weight of 354.42 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate
PubChem CID112753858
Molecular FormulaC18H27FN2O4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC Namemethyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate
SMILESCOC(=O)c1cc(NCCC(C)(C)NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C18H27FN2O4/c1-17(2,3)25-16(23)21-18(4,5)9-10-20-12-7-8-14(19)13(11-12)15(22)24-6/h7-8,11,20H,9-10H2,1-6H3,(H,21,23)
InChIKeyFVYSABPIIRKWAY-UHFFFAOYSA-N
XLogP3.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 5-(2-ethylbutylamino)-2-fluorobenzoate
CID 43715399
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 2-fluoro-5-(2-methylbutylamino)benzoate
CID 43715350
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
CID 60849582
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
tert-butyl 2-fluoro-5-formamidobenzoate
CID 168651707
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate (CID 112753858) is methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate is COC(=O)c1cc(NCCC(C)(C)NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate?
The InChIKey is FVYSABPIIRKWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O4/c1-17(2,3)25-16(23)21-18(4,5)9-10-20-12-7-8-14(19)13(11-12)15(22)24-6/h7-8,11,20H,9-10H2,1-6H3,(H,21,23).
What are the key properties of methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate?
methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate has a molecular weight of 354.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate is sourced from PubChem (CID 112753858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).