ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate

C20H25FN4O3 — CID 95086547

IUPACethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1
InChIInChI=1S/C20H25FN4O3/c1-3-28-19(26)13(2)22-20(27)23-15-11-14-7-8-17(24-18(14)16(21)12-15)25-9-5-4-6-10-25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,22,23,27)/t13-/m0/s1
InChIKeyHLGWNKADEIBVIT-ZDUSSCGKSA-N
MW388.44 g/mol
LogP3.44
Rot. Bonds5

About ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate

ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate (PubChem CID 95086547) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
PubChem CID95086547
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Nameethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1
InChIInChI=1S/C20H25FN4O3/c1-3-28-19(26)13(2)22-20(27)23-15-11-14-7-8-17(24-18(14)16(21)12-15)25-9-5-4-6-10-25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,22,23,27)/t13-/m0/s1
InChIKeyHLGWNKADEIBVIT-ZDUSSCGKSA-N
XLogP3.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 53110797
ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
CID 95086537
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-propylurea
CID 53110728
1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110709
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea
CID 53110725
ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
CID 95086548
1-(4-chlorophenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110693
1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea
CID 53110758
N-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-2-methylbenzamide
CID 50830209
1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110700
1-(3,4-dimethylphenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53110801
1-(3-bromophenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53043861

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate (CID 95086547) is ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate is CCOC(=O)[C@H](C)NC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1.
What is the InChIKey of ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate?
The InChIKey is HLGWNKADEIBVIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-3-28-19(26)13(2)22-20(27)23-15-11-14-7-8-17(24-18(14)16(21)12-15)25-9-5-4-6-10-25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,22,23,27)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate?
ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate has a molecular weight of 388.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate is sourced from PubChem (CID 95086547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).