tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid

C11H20FNO3 — CID 123540963

IUPACtert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CC[C@H](O)C[C@H]1F
InChIInChI=1S/C11H20FNO3/c1-11(2,3)13(10(15)16)9-5-4-7(14)6-8(9)12/h7-9,14H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9-/m0/s1
InChIKeyTXVYIRKHQVCNEF-YIZRAAEISA-N
MW233.28 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid

tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid (PubChem CID 123540963) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid
PubChem CID123540963
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Nametert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CC[C@H](O)C[C@H]1F
InChIInChI=1S/C11H20FNO3/c1-11(2,3)13(10(15)16)9-5-4-7(14)6-8(9)12/h7-9,14H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9-/m0/s1
InChIKeyTXVYIRKHQVCNEF-YIZRAAEISA-N
XLogP2.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid (CID 123540963) is tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CC[C@H](O)C[C@H]1F.
What is the InChIKey of tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid?
The InChIKey is TXVYIRKHQVCNEF-YIZRAAEISA-N. The full InChI is InChI=1S/C11H20FNO3/c1-11(2,3)13(10(15)16)9-5-4-7(14)6-8(9)12/h7-9,14H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9-/m0/s1.
What are the key properties of tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid?
tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid has a molecular weight of 233.28 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid is sourced from PubChem (CID 123540963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).