3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

C14H19FN2O3 — CID 65265962

IUPAC3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1cccc(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-13(2,11(18)19)14(3,4)17-12(20)16-10-7-5-6-9(15)8-10/h5-8H,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyHNHWUNISNNPBSY-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.84
Rot. Bonds4

About 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265962) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65265962
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1cccc(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-13(2,11(18)19)14(3,4)17-12(20)16-10-7-5-6-9(15)8-10/h5-8H,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyHNHWUNISNNPBSY-UHFFFAOYSA-N
XLogP2.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266203
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107368616
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(3-fluorophenyl)urea
CID 111976013
(3-fluorophenyl)carbamic acid;hydrochloride
CID 70589934
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107576678
1-(3-fluorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 62734848
ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate
CID 3791479
1-(3-fluorophenyl)-3-[(E)-prop-1-enyl]urea
CID 108909659
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
3-[(3-fluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 6467536

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (CID 65265962) is 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)Nc1cccc(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is HNHWUNISNNPBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-13(2,11(18)19)14(3,4)17-12(20)16-10-7-5-6-9(15)8-10/h5-8H,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).