methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate

C11H13FN2O4 — CID 2268715

IUPACmethyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate
SMILESCOC(=O)NC(NC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O4/c1-17-10(15)13-9(14-11(16)18-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3,(H,13,15)(H,14,16)
InChIKeyLLCUICKWOMGWPT-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.54
Rot. Bonds3

About methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate

methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate (PubChem CID 2268715) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate
PubChem CID2268715
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namemethyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate
SMILESCOC(=O)NC(NC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O4/c1-17-10(15)13-9(14-11(16)18-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3,(H,13,15)(H,14,16)
InChIKeyLLCUICKWOMGWPT-UHFFFAOYSA-N
XLogP1.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate?
The IUPAC name of methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate (CID 2268715) is methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate.
What is the SMILES notation for methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate?
The canonical SMILES for methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate is COC(=O)NC(NC(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate?
The InChIKey is LLCUICKWOMGWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-17-10(15)13-9(14-11(16)18-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3,(H,13,15)(H,14,16).
What are the key properties of methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate?
methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate has a molecular weight of 256.23 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]carbamate is sourced from PubChem (CID 2268715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).