methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate

C16H22FNO3 — CID 82348065

IUPACmethyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate
SMILESCOC(=O)CCC(NC(C)(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)18-13(9-10-14(19)21-4)15(20)11-5-7-12(17)8-6-11/h5-8,13,18H,9-10H2,1-4H3
InChIKeyQXQZFYCSXNNGJR-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.72
Rot. Bonds6

About methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate

methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate (PubChem CID 82348065) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate
PubChem CID82348065
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate
SMILESCOC(=O)CCC(NC(C)(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)18-13(9-10-14(19)21-4)15(20)11-5-7-12(17)8-6-11/h5-8,13,18H,9-10H2,1-4H3
InChIKeyQXQZFYCSXNNGJR-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348044
methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate
CID 143900912
methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347719
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
methyl 5-oxo-5-phenyl-4-(propan-2-ylamino)pentanoate
CID 82347400
methyl 5-(4-ethoxyphenyl)-4-(methylamino)-5-oxopentanoate
CID 82348457
methyl 5-(2,5-difluorophenyl)-4-(methylamino)-5-oxopentanoate
CID 82349449
1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione
CID 68636214
ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate
CID 155929769
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362

Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate (CID 82348065) is methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate is COC(=O)CCC(NC(C)(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate?
The InChIKey is QXQZFYCSXNNGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)18-13(9-10-14(19)21-4)15(20)11-5-7-12(17)8-6-11/h5-8,13,18H,9-10H2,1-4H3.
What are the key properties of methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate?
methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 295.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 82348065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).