[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate

C18H24FNO3 — CID 124772162

IUPAC[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(F)cc1)C(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C18H24FNO3/c1-12-5-3-4-6-16(12)20-18(22)13(2)23-17(21)11-14-7-9-15(19)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,22)/t12-,13+,16+/m1/s1
InChIKeyHWXBLJQKSJHSIJ-WWGRRREGSA-N
MW321.39 g/mol
LogP2.99
Rot. Bonds5

About [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate

[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate (PubChem CID 124772162) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
PubChem CID124772162
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(F)cc1)C(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C18H24FNO3/c1-12-5-3-4-6-16(12)20-18(22)13(2)23-17(21)11-14-7-9-15(19)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,22)/t12-,13+,16+/m1/s1
InChIKeyHWXBLJQKSJHSIJ-WWGRRREGSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate with MolForge

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Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613214
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55386268
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 40722371
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527180
2-(4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42901999
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013759
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 129419153
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525769
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987313
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759159

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate (CID 124772162) is [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate is C[C@H](OC(=O)Cc1ccc(F)cc1)C(=O)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The InChIKey is HWXBLJQKSJHSIJ-WWGRRREGSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-12-5-3-4-6-16(12)20-18(22)13(2)23-17(21)11-14-7-9-15(19)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,22)/t12-,13+,16+/m1/s1.
What are the key properties of [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate has a molecular weight of 321.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 124772162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).