[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

C16H18Cl2FNO3 — CID 8651306

IUPAC[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C16H18Cl2FNO3/c1-9(15(21)20-10-5-3-2-4-6-10)23-16(22)11-7-14(19)13(18)8-12(11)17/h7-10H,2-6H2,1H3,(H,20,21)/t9-/m1/s1
InChIKeyFIIYRISASDMKPC-SECBINFHSA-N
MW362.23 g/mol
LogP4.13
Rot. Bonds4

About [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8651306) has the molecular formula C16H18Cl2FNO3 and a molecular weight of 362.23 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8651306
Molecular FormulaC16H18Cl2FNO3
Molecular Weight362.23 g/mol
Exact Mass361.06
IUPAC Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C16H18Cl2FNO3/c1-9(15(21)20-10-5-3-2-4-6-10)23-16(22)11-7-14(19)13(18)8-12(11)17/h7-10H,2-6H2,1H3,(H,20,21)/t9-/m1/s1
InChIKeyFIIYRISASDMKPC-SECBINFHSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651780
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620496
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387980
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 18078225
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728481
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993938
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42902648
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012760
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793116
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 78915543
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414191

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8651306) is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is C[C@@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is FIIYRISASDMKPC-SECBINFHSA-N. The full InChI is InChI=1S/C16H18Cl2FNO3/c1-9(15(21)20-10-5-3-2-4-6-10)23-16(22)11-7-14(19)13(18)8-12(11)17/h7-10H,2-6H2,1H3,(H,20,21)/t9-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 362.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8651306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).