[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

C17H21F2NO3 — CID 8728481

IUPAC[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H21F2NO3/c1-11(16(21)20-15-6-4-2-3-5-7-15)23-17(22)12-8-13(18)10-14(19)9-12/h8-11,15H,2-7H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyNIRDWIITLFJQOA-LLVKDONJSA-N
MW325.35 g/mol
LogP3.35
Rot. Bonds4

About [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (PubChem CID 8728481) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
PubChem CID8728481
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H21F2NO3/c1-11(16(21)20-15-6-4-2-3-5-7-15)23-17(22)12-8-13(18)10-14(19)9-12/h8-11,15H,2-7H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyNIRDWIITLFJQOA-LLVKDONJSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386869
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620496
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651306
[1-(cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833961

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (CID 8728481) is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.
What is the SMILES notation for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The canonical SMILES for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is C[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The InChIKey is NIRDWIITLFJQOA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-11(16(21)20-15-6-4-2-3-5-7-15)23-17(22)12-8-13(18)10-14(19)9-12/h8-11,15H,2-7H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate has a molecular weight of 325.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is sourced from PubChem (CID 8728481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).