[(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid

C11H21FN2O2 — CID 67955448

IUPAC[(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](N)C[C@@H]1F
InChIInChI=1S/C11H21FN2O2/c1-11(2,3)14(10(15)16)9-5-4-7(13)6-8(9)12/h7-9H,4-6,13H2,1-3H3,(H,15,16)/t7-,8+,9-/m1/s1
InChIKeyCEJMRVDZJRPFEP-HRDYMLBCSA-N
MW232.30 g/mol
LogP1.98
Rot. Bonds1

About [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid

[(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid (PubChem CID 67955448) has the molecular formula C11H21FN2O2 and a molecular weight of 232.30 g/mol. Its IUPAC name is [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid
PubChem CID67955448
Molecular FormulaC11H21FN2O2
Molecular Weight232.30 g/mol
Exact Mass232.16
IUPAC Name[(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](N)C[C@@H]1F
InChIInChI=1S/C11H21FN2O2/c1-11(2,3)14(10(15)16)9-5-4-7(13)6-8(9)12/h7-9H,4-6,13H2,1-3H3,(H,15,16)/t7-,8+,9-/m1/s1
InChIKeyCEJMRVDZJRPFEP-HRDYMLBCSA-N
XLogP1.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid (CID 67955448) is [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](N)C[C@@H]1F.
What is the InChIKey of [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid?
The InChIKey is CEJMRVDZJRPFEP-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H21FN2O2/c1-11(2,3)14(10(15)16)9-5-4-7(13)6-8(9)12/h7-9H,4-6,13H2,1-3H3,(H,15,16)/t7-,8+,9-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid?
[(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid has a molecular weight of 232.30 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67955448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).