ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate

C21H30FN3O4 — CID 25457189

IUPACethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCC[C@H](CCC(=O)NCc2ccccc2F)C1
InChIInChI=1S/C21H30FN3O4/c1-2-29-20(27)11-12-23-21(28)25-13-5-6-16(15-25)9-10-19(26)24-14-17-7-3-4-8-18(17)22/h3-4,7-8,16H,2,5-6,9-15H2,1H3,(H,23,28)(H,24,26)/t16-/m1/s1
InChIKeyHKSDOEBNHLPTHE-MRXNPFEDSA-N
MW407.49 g/mol
LogP2.60
Rot. Bonds9

About ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate

ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate (PubChem CID 25457189) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
PubChem CID25457189
Molecular FormulaC21H30FN3O4
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC Nameethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCC[C@H](CCC(=O)NCc2ccccc2F)C1
InChIInChI=1S/C21H30FN3O4/c1-2-29-20(27)11-12-23-21(28)25-13-5-6-16(15-25)9-10-19(26)24-14-17-7-3-4-8-18(17)22/h3-4,7-8,16H,2,5-6,9-15H2,1H3,(H,23,28)(H,24,26)/t16-/m1/s1
InChIKeyHKSDOEBNHLPTHE-MRXNPFEDSA-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

Analyze ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate with MolForge

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Related Compounds

ethyl 4-[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]piperidine-1-carboxylate
CID 26393783
N-[(2-fluorophenyl)methyl]-3-[1-(4-phenylbutanoyl)piperidin-3-yl]propanamide
CID 45228960
N-[(2-fluorophenyl)methyl]-3-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]propanamide
CID 45197616
N-[(2-fluorophenyl)methyl]-3-[(3S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]propanamide
CID 25452182
N-[(2-fluorophenyl)methyl]-3-[1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanamide
CID 45228791
3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 24791743
3-[(3S)-1-(6-aminopyridine-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 97275855
3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 45186260
2-[1-[(2-fluorophenyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 62689801
ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate
CID 45180239
3-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 53138155
ethyl (3S)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8561943

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate (CID 25457189) is ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCC[C@H](CCC(=O)NCc2ccccc2F)C1.
What is the InChIKey of ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate?
The InChIKey is HKSDOEBNHLPTHE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30FN3O4/c1-2-29-20(27)11-12-23-21(28)25-13-5-6-16(15-25)9-10-19(26)24-14-17-7-3-4-8-18(17)22/h3-4,7-8,16H,2,5-6,9-15H2,1H3,(H,23,28)(H,24,26)/t16-/m1/s1.
What are the key properties of ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate?
ethyl 3-[[(3R)-3-[3-[(2-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-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 25457189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).