ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate

C20H27ClFN3O3 — CID 17475852

IUPACethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)CC1
InChIInChI=1S/C20H27ClFN3O3/c1-2-28-20(27)24-10-8-14(9-11-24)23-19(26)13-25(15-6-7-15)12-16-17(21)4-3-5-18(16)22/h3-5,14-15H,2,6-13H2,1H3,(H,23,26)
InChIKeyWOFADIYRVGHKTG-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.18
Rot. Bonds7

About ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate (PubChem CID 17475852) has the molecular formula C20H27ClFN3O3 and a molecular weight of 411.91 g/mol. Its IUPAC name is ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate
PubChem CID17475852
Molecular FormulaC20H27ClFN3O3
Molecular Weight411.91 g/mol
Exact Mass411.17
IUPAC Nameethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)CC1
InChIInChI=1S/C20H27ClFN3O3/c1-2-28-20(27)24-10-8-14(9-11-24)23-19(26)13-25(15-6-7-15)12-16-17(21)4-3-5-18(16)22/h3-5,14-15H,2,6-13H2,1H3,(H,23,26)
InChIKeyWOFADIYRVGHKTG-UHFFFAOYSA-N
XLogP3.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 11232123
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CID 644390
Ethyl 4-(2-chlorobenzyl)-1-piperazinecarboxylate
CID 782725
Ethyl 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783099
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CID 3239880
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cyclooctylacetamide
CID 9551256
N-(tert-butyl)-2-[1-(2-chloro-6-fluorobenzyl)-3-oxopiperazin-2-yl]acetamide
CID 16190035
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 16190289
4-(2-Chloro-6-fluorobenzyl)-3-(2-isoxazolidin-2-yl-2-oxoethyl)piperazin-2-one
CID 16190339
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide
CID 16191887
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide
CID 24790626
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide
CID 24792980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate (CID 17475852) is ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)CC1.
What is the InChIKey of ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is WOFADIYRVGHKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O3/c1-2-28-20(27)24-10-8-14(9-11-24)23-19(26)13-25(15-6-7-15)12-16-17(21)4-3-5-18(16)22/h3-5,14-15H,2,6-13H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 411.91 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 17475852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).