methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate

C16H18FNO4 — CID 152819284

IUPACmethyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1cc(C#CCNC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C16H18FNO4/c1-16(2,3)22-15(20)18-9-5-6-11-7-8-13(17)12(10-11)14(19)21-4/h7-8,10H,9H2,1-4H3,(H,18,20)
InChIKeySTEZWYSNQULENX-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.49
Rot. Bonds2

About methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate

methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (PubChem CID 152819284) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
PubChem CID152819284
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Namemethyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1cc(C#CCNC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C16H18FNO4/c1-16(2,3)22-15(20)18-9-5-6-11-7-8-13(17)12(10-11)14(19)21-4/h7-8,10H,9H2,1-4H3,(H,18,20)
InChIKeySTEZWYSNQULENX-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate
CID 140525838
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
CID 175729452
methyl 2-fluoro-5-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoate
CID 112753858
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
CID 176956925
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938743
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 129028983
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (CID 152819284) is methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is COC(=O)c1cc(C#CCNC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The InChIKey is STEZWYSNQULENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-16(2,3)22-15(20)18-9-5-6-11-7-8-13(17)12(10-11)14(19)21-4/h7-8,10H,9H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate has a molecular weight of 307.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is sourced from PubChem (CID 152819284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).