ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate

C21H30FN3O4 — CID 23723746

IUPACethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O4/c1-2-29-20(27)9-12-23-21(28)25-13-10-16(11-14-25)5-8-19(26)24-15-17-3-6-18(22)7-4-17/h3-4,6-7,16H,2,5,8-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyZBTREOCOOYLKEB-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.60
Rot. Bonds9

About ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate

ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate (PubChem CID 23723746) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
PubChem CID23723746
Molecular FormulaC21H30FN3O4
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC Nameethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O4/c1-2-29-20(27)9-12-23-21(28)25-13-10-16(11-14-25)5-8-19(26)24-15-17-3-6-18(22)7-4-17/h3-4,6-7,16H,2,5,8-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyZBTREOCOOYLKEB-UHFFFAOYSA-N
XLogP2.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate (CID 23723746) is ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate?
The InChIKey is ZBTREOCOOYLKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4/c1-2-29-20(27)9-12-23-21(28)25-13-10-16(11-14-25)5-8-19(26)24-15-17-3-6-18(22)7-4-17/h3-4,6-7,16H,2,5,8-15H2,1H3,(H,23,28)(H,24,26).
What are the key properties of ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate?
ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate has a molecular weight of 407.49 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 23723746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).