methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate

C11H11FN2O2 — CID 60814781

IUPACmethyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)cc1C#CCN
InChIInChI=1S/C11H11FN2O2/c1-16-11(15)14-10-5-4-9(12)7-8(10)3-2-6-13/h4-5,7H,6,13H2,1H3,(H,14,15)
InChIKeyBHYUEBXEAPAJGG-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.31
Rot. Bonds1

About methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate

methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate (PubChem CID 60814781) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
PubChem CID60814781
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Namemethyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)cc1C#CCN
InChIInChI=1S/C11H11FN2O2/c1-16-11(15)14-10-5-4-9(12)7-8(10)3-2-6-13/h4-5,7H,6,13H2,1H3,(H,14,15)
InChIKeyBHYUEBXEAPAJGG-UHFFFAOYSA-N
XLogP1.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 60814903
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-(1-methoxycyclobutyl)acetamide
CID 103557462
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209955
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]cycloheptanecarboxamide
CID 62589276
2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 54922634
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiophene-2-carboxamide
CID 60813557
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-5-oxopyrrolidine-2-carboxamide
CID 60814898
tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
CID 166437697
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
CID 60812729
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methyloxolane-3-carboxamide
CID 79762974
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-5-hydroxypyridine-3-carboxamide
CID 63850539

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate?
The IUPAC name of methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate (CID 60814781) is methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate is COC(=O)Nc1ccc(F)cc1C#CCN.
What is the InChIKey of methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate?
The InChIKey is BHYUEBXEAPAJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-16-11(15)14-10-5-4-9(12)7-8(10)3-2-6-13/h4-5,7H,6,13H2,1H3,(H,14,15).
What are the key properties of methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate?
methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate has a molecular weight of 222.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 60814781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).