ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate

C21H29FN4O4 — CID 24819624

IUPACethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2F)CC1
InChIInChI=1S/C21H29FN4O4/c1-2-30-21(29)25-10-7-16(8-11-25)24-19(27)13-18-20(28)23-9-12-26(18)14-15-5-3-4-6-17(15)22/h3-6,16,18H,2,7-14H2,1H3,(H,23,28)(H,24,27)
InChIKeyRWAFMUSCKGNTJR-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.25
Rot. Bonds6

About ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 24819624) has the molecular formula C21H29FN4O4 and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID24819624
Molecular FormulaC21H29FN4O4
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC Nameethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2F)CC1
InChIInChI=1S/C21H29FN4O4/c1-2-30-21(29)25-10-7-16(8-11-25)24-19(27)13-18-20(28)23-9-12-26(18)14-15-5-3-4-6-17(15)22/h3-6,16,18H,2,7-14H2,1H3,(H,23,28)(H,24,27)
InChIKeyRWAFMUSCKGNTJR-UHFFFAOYSA-N
XLogP1.25
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate (CID 24819624) is ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is RWAFMUSCKGNTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O4/c1-2-30-21(29)25-10-7-16(8-11-25)24-19(27)13-18-20(28)23-9-12-26(18)14-15-5-3-4-6-17(15)22/h3-6,16,18H,2,7-14H2,1H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24819624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).