methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate

C15H22FNO2 — CID 114828492

IUPACmethyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C15H22FNO2/c1-10(2)14(15(18)19-4)17-11(3)9-12-5-7-13(16)8-6-12/h5-8,10-11,14,17H,9H2,1-4H3
InChIKeyVRVCMLAFQYVOQR-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.54
Rot. Bonds6

About methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate

methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate (PubChem CID 114828492) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
PubChem CID114828492
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C15H22FNO2/c1-10(2)14(15(18)19-4)17-11(3)9-12-5-7-13(16)8-6-12/h5-8,10-11,14,17H,9H2,1-4H3
InChIKeyVRVCMLAFQYVOQR-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
CID 43508849
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]hexanoate
CID 104928180
methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
CID 43410348
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43452164
methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
CID 97291386
(2S)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012581
methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43776073
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate (CID 114828492) is methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate is COC(=O)C(NC(C)Cc1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate?
The InChIKey is VRVCMLAFQYVOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-10(2)14(15(18)19-4)17-11(3)9-12-5-7-13(16)8-6-12/h5-8,10-11,14,17H,9H2,1-4H3.
What are the key properties of methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate?
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate has a molecular weight of 267.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate is sourced from PubChem (CID 114828492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).