(4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid

C12H14FNO3 — CID 87851241

IUPAC(4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid
SMILESCC1(CN(Cc2ccc(F)cc2)C(=O)O)CO1
InChIInChI=1S/C12H14FNO3/c1-12(8-17-12)7-14(11(15)16)6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyPJOWGMYRNGQPCL-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.09
Rot. Bonds4

About (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid

(4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid (PubChem CID 87851241) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid
PubChem CID87851241
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name(4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid
SMILESCC1(CN(Cc2ccc(F)cc2)C(=O)O)CO1
InChIInChI=1S/C12H14FNO3/c1-12(8-17-12)7-14(11(15)16)6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyPJOWGMYRNGQPCL-UHFFFAOYSA-N
XLogP2.09
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid?
The IUPAC name of (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid (CID 87851241) is (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid.
What is the SMILES notation for (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid?
The canonical SMILES for (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid is CC1(CN(Cc2ccc(F)cc2)C(=O)O)CO1.
What is the InChIKey of (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid?
The InChIKey is PJOWGMYRNGQPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-12(8-17-12)7-14(11(15)16)6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,15,16).
What are the key properties of (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid?
(4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid has a molecular weight of 239.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid is sourced from PubChem (CID 87851241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).