methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate

C17H24FNO3 — CID 169232022

IUPACmethyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate
SMILESCN[C@H](C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)OC)C(C)C
InChIInChI=1S/C17H24FNO3/c1-11(2)16(19-3)15(20)10-13(17(21)22-4)9-12-5-7-14(18)8-6-12/h5-8,11,13,16,19H,9-10H2,1-4H3/t13-,16+/m1/s1
InChIKeyBHVVTYQLOBYNFR-CJNGLKHVSA-N
MW309.38 g/mol
LogP2.36
Rot. Bonds8

About methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate

methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate (PubChem CID 169232022) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate
PubChem CID169232022
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Namemethyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate
SMILESCN[C@H](C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)OC)C(C)C
InChIInChI=1S/C17H24FNO3/c1-11(2)16(19-3)15(20)10-13(17(21)22-4)9-12-5-7-14(18)8-6-12/h5-8,11,13,16,19H,9-10H2,1-4H3/t13-,16+/m1/s1
InChIKeyBHVVTYQLOBYNFR-CJNGLKHVSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate with MolForge

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Related Compounds

5,9-Diamino-2-benzyl-4-oxo-nonanoic acid
CID 14542143
5-Amino-2-benzyl-7-methyl-4-oxo-octanoic acid
CID 14542149
(5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 14542151
methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride
CID 45262049
5-Amino-(N-t-butoxycarbonyl)-2-benzyl-4-oxo-6-phenylhexanoic acid
CID 194943
(2r,5s)-Methyl 5-(t-butoxycarbonylamino)-2-(4-fluoro-benzyl)-6-methyl-4-oxoheptanoate
CID 60144080
(2R,5S)-2-[(4-Fluorophenyl)methyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid
CID 121230866
methyl (2S,3S,5S)-3-fluoro-2,7-dimethyl-4-oxo-5-(tritylamino)octanoate
CID 15386777
methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate
CID 15386778
methyl (2S,3S,5S)-3-fluoro-2-(2-methylpropyl)-4-oxo-5-(tritylamino)hexanoate
CID 15386779
Ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate
CID 14268869
methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate
CID 9821917

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate?
The IUPAC name of methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate (CID 169232022) is methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate.
What is the SMILES notation for methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate?
The canonical SMILES for methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate is CN[C@H](C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate?
The InChIKey is BHVVTYQLOBYNFR-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-11(2)16(19-3)15(20)10-13(17(21)22-4)9-12-5-7-14(18)8-6-12/h5-8,11,13,16,19H,9-10H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate?
methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate has a molecular weight of 309.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-(methylamino)-4-oxoheptanoate is sourced from PubChem (CID 169232022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).