methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate

C17H21ClFN3O4 — CID 45197125

IUPACmethyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H21ClFN3O4/c1-21(10-16(24)26-2)15(23)8-14-17(25)20-5-6-22(14)9-11-3-4-12(19)7-13(11)18/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,20,25)
InChIKeyUBSXQRSCVAVBIG-UHFFFAOYSA-N
MW385.82 g/mol
LogP0.80
Rot. Bonds6

About methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate

methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate (PubChem CID 45197125) has the molecular formula C17H21ClFN3O4 and a molecular weight of 385.82 g/mol. Its IUPAC name is methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate
PubChem CID45197125
Molecular FormulaC17H21ClFN3O4
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC Namemethyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H21ClFN3O4/c1-21(10-16(24)26-2)15(23)8-14-17(25)20-5-6-22(14)9-11-3-4-12(19)7-13(11)18/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,20,25)
InChIKeyUBSXQRSCVAVBIG-UHFFFAOYSA-N
XLogP0.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate with MolForge

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Related Compounds

2-(S)-Amino-4-(2-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11232123
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
(S)-4-(4-Chloro-benzylamino)-2-methylamino-1-piperidin-1-yl-butan-1-one
CID 11472776
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-(4-chloro-3-fluorobenzyl)-3-oxopiperazin-2-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 16190881
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-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methylbenzyl)acetamide
CID 16192484
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 methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate (CID 45197125) is methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate is COC(=O)CN(C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate?
The InChIKey is UBSXQRSCVAVBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O4/c1-21(10-16(24)26-2)15(23)8-14-17(25)20-5-6-22(14)9-11-3-4-12(19)7-13(11)18/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,20,25).
What are the key properties of methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate?
methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate has a molecular weight of 385.82 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate is sourced from PubChem (CID 45197125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).