methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate

C18H26FNO5 — CID 175760686

IUPACmethyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1OCCC[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO5/c1-12(20-17(22)25-18(2,3)4)7-6-10-24-15-11-13(19)8-9-14(15)16(21)23-5/h8-9,11-12H,6-7,10H2,1-5H3,(H,20,22)/t12-/m1/s1
InChIKeyKRDABCPWYVOWOX-GFCCVEGCSA-N
MW355.41 g/mol
LogP3.68
Rot. Bonds7

About methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate

methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate (PubChem CID 175760686) has the molecular formula C18H26FNO5 and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
PubChem CID175760686
Molecular FormulaC18H26FNO5
Molecular Weight355.41 g/mol
Exact Mass355.18
IUPAC Namemethyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1OCCC[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO5/c1-12(20-17(22)25-18(2,3)4)7-6-10-24-15-11-13(19)8-9-14(15)16(21)23-5/h8-9,11-12H,6-7,10H2,1-5H3,(H,20,22)/t12-/m1/s1
InChIKeyKRDABCPWYVOWOX-GFCCVEGCSA-N
XLogP3.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-4-[5-fluoro-2-(2-hydroxyethoxy)phenyl]butan-2-yl]carbamate
CID 58242120
methyl 4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388774
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
CID 58542051
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862794
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate (CID 175760686) is methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate is COC(=O)c1ccc(F)cc1OCCC[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate?
The InChIKey is KRDABCPWYVOWOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26FNO5/c1-12(20-17(22)25-18(2,3)4)7-6-10-24-15-11-13(19)8-9-14(15)16(21)23-5/h8-9,11-12H,6-7,10H2,1-5H3,(H,20,22)/t12-/m1/s1.
What are the key properties of methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate?
methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate has a molecular weight of 355.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate is sourced from PubChem (CID 175760686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).