[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

C12H19F3N2O3 — CID 67192808

IUPAC[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)7-16-10(18)9(17-11(19)20)6-8-4-2-1-3-5-8/h8-9,17H,1-7H2,(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyPXKWEGREUIOYJJ-VIFPVBQESA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds5

About [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 67192808) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID67192808
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)7-16-10(18)9(17-11(19)20)6-8-4-2-1-3-5-8/h8-9,17H,1-7H2,(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyPXKWEGREUIOYJJ-VIFPVBQESA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 67192808) is [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is O=C(O)N[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F.
What is the InChIKey of [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The InChIKey is PXKWEGREUIOYJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)7-16-10(18)9(17-11(19)20)6-8-4-2-1-3-5-8/h8-9,17H,1-7H2,(H,16,18)(H,19,20)/t9-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 67192808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).