ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate

C15H20FNO3 — CID 94800030

IUPACethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-3-20-15(19)8-9-17-14(18)10-11(2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyINSHKPAYSBPERK-NSHDSACASA-N
MW281.33 g/mol
LogP2.39
Rot. Bonds7

About ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate

ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate (PubChem CID 94800030) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate
PubChem CID94800030
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nameethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-3-20-15(19)8-9-17-14(18)10-11(2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyINSHKPAYSBPERK-NSHDSACASA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate
CID 104502527
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
4-[[(3R)-3-(4-fluorophenyl)butanoyl]amino]butanoic acid
CID 99849251
3-(4-fluorophenyl)-N-(3-hydroxypropyl)butanamide
CID 110901174
7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid
CID 119227583
methyl 3-(3-phenylbutanoylamino)propanoate
CID 78784490
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(4-fluorophenyl)butanamide
CID 55952744
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
N-[2-(4-fluorophenyl)ethyl]-3-phenylbutanamide
CID 2914347
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate (CID 94800030) is ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate is CCOC(=O)CCNC(=O)C[C@H](C)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate?
The InChIKey is INSHKPAYSBPERK-NSHDSACASA-N. The full InChI is InChI=1S/C15H20FNO3/c1-3-20-15(19)8-9-17-14(18)10-11(2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate?
ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate has a molecular weight of 281.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate is sourced from PubChem (CID 94800030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).