[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

C15H16Cl2FNO3 — CID 8651780

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CCCC1
InChIInChI=1S/C15H16Cl2FNO3/c1-8(14(20)19-9-4-2-3-5-9)22-15(21)10-6-13(18)12(17)7-11(10)16/h6-9H,2-5H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyBHQBTCJICUFQFS-QMMMGPOBSA-N
MW348.20 g/mol
LogP3.74
Rot. Bonds4

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8651780) has the molecular formula C15H16Cl2FNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8651780
Molecular FormulaC15H16Cl2FNO3
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CCCC1
InChIInChI=1S/C15H16Cl2FNO3/c1-8(14(20)19-9-4-2-3-5-9)22-15(21)10-6-13(18)12(17)7-11(10)16/h6-9H,2-5H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyBHQBTCJICUFQFS-QMMMGPOBSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.74
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

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651306
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620496
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
[(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
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387980
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 18078225
[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
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728481
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55321654
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012760

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8651780) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is C[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is BHQBTCJICUFQFS-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16Cl2FNO3/c1-8(14(20)19-9-4-2-3-5-9)22-15(21)10-6-13(18)12(17)7-11(10)16/h6-9H,2-5H2,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 348.20 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8651780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).