(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid

C18H22FNO5 — CID 139450794

IUPAC(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CC(CCCC(C)=O)C2=O)cc1F
InChIInChI=1S/C18H22FNO5/c1-11(21)4-3-5-13-10-20(18(13)24)15(9-17(22)23)12-6-7-16(25-2)14(19)8-12/h6-8,13,15H,3-5,9-10H2,1-2H3,(H,22,23)/t13?,15-/m0/s1
InChIKeyREXRPNLEBGJEEA-WUJWULDRSA-N
MW351.37 g/mol
LogP2.57
Rot. Bonds9

About (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid (PubChem CID 139450794) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid
PubChem CID139450794
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Name(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CC(CCCC(C)=O)C2=O)cc1F
InChIInChI=1S/C18H22FNO5/c1-11(21)4-3-5-13-10-20(18(13)24)15(9-17(22)23)12-6-7-16(25-2)14(19)8-12/h6-8,13,15H,3-5,9-10H2,1-2H3,(H,22,23)/t13?,15-/m0/s1
InChIKeyREXRPNLEBGJEEA-WUJWULDRSA-N
XLogP2.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid
CID 134500281
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 139450744
(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
CID 162264760
ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]propanoate
CID 57176154
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one
CID 116956141
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 65233760
3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 162055926
ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate
CID 142589796

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid (CID 139450794) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CC(CCCC(C)=O)C2=O)cc1F.
What is the InChIKey of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid?
The InChIKey is REXRPNLEBGJEEA-WUJWULDRSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-11(21)4-3-5-13-10-20(18(13)24)15(9-17(22)23)12-6-7-16(25-2)14(19)8-12/h6-8,13,15H,3-5,9-10H2,1-2H3,(H,22,23)/t13?,15-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid?
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid has a molecular weight of 351.37 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid is sourced from PubChem (CID 139450794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).