methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate

C18H23ClFN3O4 — CID 45198864

IUPACmethyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H23ClFN3O4/c1-27-17(25)6-3-7-21-16(24)10-15-18(26)22-8-9-23(15)11-12-13(19)4-2-5-14(12)20/h2,4-5,15H,3,6-11H2,1H3,(H,21,24)(H,22,26)
InChIKeyLEGRODODZIQSAT-UHFFFAOYSA-N
MW399.85 g/mol
LogP1.24
Rot. Bonds8

About methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate

methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate (PubChem CID 45198864) has the molecular formula C18H23ClFN3O4 and a molecular weight of 399.85 g/mol. Its IUPAC name is methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate
PubChem CID45198864
Molecular FormulaC18H23ClFN3O4
Molecular Weight399.85 g/mol
Exact Mass399.14
IUPAC Namemethyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H23ClFN3O4/c1-27-17(25)6-3-7-21-16(24)10-15-18(26)22-8-9-23(15)11-12-13(19)4-2-5-14(12)20/h2,4-5,15H,3,6-11H2,1H3,(H,21,24)(H,22,26)
InChIKeyLEGRODODZIQSAT-UHFFFAOYSA-N
XLogP1.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate (CID 45198864) is methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The InChIKey is LEGRODODZIQSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O4/c1-27-17(25)6-3-7-21-16(24)10-15-18(26)22-8-9-23(15)11-12-13(19)4-2-5-14(12)20/h2,4-5,15H,3,6-11H2,1H3,(H,21,24)(H,22,26).
What are the key properties of methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate has a molecular weight of 399.85 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]butanoate is sourced from PubChem (CID 45198864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).