[1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid

C12H14FNO3 — CID 130385199

IUPAC[1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid
SMILESCC(C)(C=O)C(NC(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H14FNO3/c1-12(2,7-15)10(14-11(16)17)8-4-3-5-9(13)6-8/h3-7,10,14H,1-2H3,(H,16,17)
InChIKeyFKVUGNNACZENPS-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.36
Rot. Bonds4

About [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid

[1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid (PubChem CID 130385199) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid
PubChem CID130385199
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name[1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid
SMILESCC(C)(C=O)C(NC(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H14FNO3/c1-12(2,7-15)10(14-11(16)17)8-4-3-5-9(13)6-8/h3-7,10,14H,1-2H3,(H,16,17)
InChIKeyFKVUGNNACZENPS-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]oxolane-3-carboxamide
CID 96529069
N-[1-(3-fluorophenyl)-2,2-dimethylpropyl]oxolane-3-carboxamide
CID 71862058
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 81369898
N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methyl-2-(methylamino)propanamide
CID 81366459
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid
CID 116908326
5-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81369534
2-amino-N-[1-(3-fluorophenyl)ethyl]-2-phenylpropanamide
CID 62488779
3-[amino-(3-fluorophenyl)methyl]benzoic acid
CID 116938725
2-amino-N-[1-(3-fluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76897375

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid?
The IUPAC name of [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid (CID 130385199) is [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid.
What is the SMILES notation for [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid?
The canonical SMILES for [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid is CC(C)(C=O)C(NC(=O)O)c1cccc(F)c1.
What is the InChIKey of [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid?
The InChIKey is FKVUGNNACZENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-12(2,7-15)10(14-11(16)17)8-4-3-5-9(13)6-8/h3-7,10,14H,1-2H3,(H,16,17).
What are the key properties of [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid?
[1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid has a molecular weight of 239.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid is sourced from PubChem (CID 130385199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).