[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid

C12H15FN2O4 — CID 87890157

IUPAC[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid
SMILESCON(C)C(=O)c1ccc(CN(C)C(=O)O)c(F)c1
InChIInChI=1S/C12H15FN2O4/c1-14(12(17)18)7-9-5-4-8(6-10(9)13)11(16)15(2)19-3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyCZBVLYGNDIYJGL-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.57
Rot. Bonds4

About [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid

[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid (PubChem CID 87890157) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid
PubChem CID87890157
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid
SMILESCON(C)C(=O)c1ccc(CN(C)C(=O)O)c(F)c1
InChIInChI=1S/C12H15FN2O4/c1-14(12(17)18)7-9-5-4-8(6-10(9)13)11(16)15(2)19-3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyCZBVLYGNDIYJGL-UHFFFAOYSA-N
XLogP1.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142
2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethylcarbamic acid
CID 87890163
tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid
CID 87909355
2-[4-(dimethylcarbamoyl)-2-fluorophenyl]acetic acid
CID 70501184
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
N-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-N-methylbenzamide
CID 134053299
N-methoxy-N,3,4-trimethylbenzamide
CID 14973055
4-(bromomethyl)-3-fluoro-N,N-dimethylbenzamide
CID 135152216
ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol
CID 143189438
1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one
CID 54486596

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid?
The IUPAC name of [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid (CID 87890157) is [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid is CON(C)C(=O)c1ccc(CN(C)C(=O)O)c(F)c1.
What is the InChIKey of [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid?
The InChIKey is CZBVLYGNDIYJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-14(12(17)18)7-9-5-4-8(6-10(9)13)11(16)15(2)19-3/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid?
[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid has a molecular weight of 270.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 87890157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).