[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate

C16H21NO3 — CID 42902121

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H21NO3/c1-12(15(18)17-14-10-6-3-7-11-14)20-16(19)13-8-4-2-5-9-13/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3,(H,17,18)
InChIKeyYYPXXCBIXPFACI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.68
Rot. Bonds4

About [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate (PubChem CID 42902121) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
PubChem CID42902121
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H21NO3/c1-12(15(18)17-14-10-6-3-7-11-14)20-16(19)13-8-4-2-5-9-13/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3,(H,17,18)
InChIKeyYYPXXCBIXPFACI-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.68
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
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7985171
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[1-(cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833961
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506979
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7247776
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 7838656

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate (CID 42902121) is [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate is CC(OC(=O)c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate?
The InChIKey is YYPXXCBIXPFACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(15(18)17-14-10-6-3-7-11-14)20-16(19)13-8-4-2-5-9-13/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3,(H,17,18).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate has a molecular weight of 275.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 42902121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).