[(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid

C11H16FN3O2 — CID 66623931

IUPAC[(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C[C@H](NC(=O)O)c1ncc(F)cn1
InChIInChI=1S/C11H16FN3O2/c1-11(2,3)4-8(15-10(16)17)9-13-5-7(12)6-14-9/h5-6,8,15H,4H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyABTFRMHOINMIOU-QMMMGPOBSA-N
MW241.27 g/mol
LogP2.36
Rot. Bonds3

About [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid

[(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid (PubChem CID 66623931) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid
PubChem CID66623931
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name[(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C[C@H](NC(=O)O)c1ncc(F)cn1
InChIInChI=1S/C11H16FN3O2/c1-11(2,3)4-8(15-10(16)17)9-13-5-7(12)6-14-9/h5-6,8,15H,4H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyABTFRMHOINMIOU-QMMMGPOBSA-N
XLogP2.36
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid (CID 66623931) is [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid is CC(C)(C)C[C@H](NC(=O)O)c1ncc(F)cn1.
What is the InChIKey of [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid?
The InChIKey is ABTFRMHOINMIOU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-11(2,3)4-8(15-10(16)17)9-13-5-7(12)6-14-9/h5-6,8,15H,4H2,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid?
[(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 241.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 66623931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).