tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid

C9H16FNO3 — CID 121226733

IUPACtert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(/C=C/F)CO
InChIInChI=1S/C9H16FNO3/c1-9(2,3)11(8(13)14)7(6-12)4-5-10/h4-5,7,12H,6H2,1-3H3,(H,13,14)/b5-4+
InChIKeySDUDOASNDAVOLY-SNAWJCMRSA-N
MW205.23 g/mol
LogP1.61
Rot. Bonds3

About tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid

tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid (PubChem CID 121226733) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid
PubChem CID121226733
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Nametert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(/C=C/F)CO
InChIInChI=1S/C9H16FNO3/c1-9(2,3)11(8(13)14)7(6-12)4-5-10/h4-5,7,12H,6H2,1-3H3,(H,13,14)/b5-4+
InChIKeySDUDOASNDAVOLY-SNAWJCMRSA-N
XLogP1.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid (CID 121226733) is tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(/C=C/F)CO.
What is the InChIKey of tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid?
The InChIKey is SDUDOASNDAVOLY-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-9(2,3)11(8(13)14)7(6-12)4-5-10/h4-5,7,12H,6H2,1-3H3,(H,13,14)/b5-4+.
What are the key properties of tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid?
tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid has a molecular weight of 205.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid is sourced from PubChem (CID 121226733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).