3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid

C29H28F3N3O5 — CID 56968511

IUPAC3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)c(F)c(F)c2)[C@@H]1C
InChIInChI=1S/C29H28F3N3O5/c1-16-28(18-13-21(30)27(32)22(31)14-18)40-29(38)35(16)15-23-19(6-8-25(33-23)34-10-3-11-34)20-12-17(5-9-26(36)37)4-7-24(20)39-2/h4,6-8,12-14,16,28H,3,5,9-11,15H2,1-2H3,(H,36,37)/t16-,28-/m0/s1
InChIKeyGWESAWGZZHTEPB-OLRZCDJHSA-N
MW555.55 g/mol
LogP5.48
Rot. Bonds9

About 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid

3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid (PubChem CID 56968511) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid
PubChem CID56968511
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Name3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)c(F)c(F)c2)[C@@H]1C
InChIInChI=1S/C29H28F3N3O5/c1-16-28(18-13-21(30)27(32)22(31)14-18)40-29(38)35(16)15-23-19(6-8-25(33-23)34-10-3-11-34)20-12-17(5-9-26(36)37)4-7-24(20)39-2/h4,6-8,12-14,16,28H,3,5,9-11,15H2,1-2H3,(H,36,37)/t16-,28-/m0/s1
InChIKeyGWESAWGZZHTEPB-OLRZCDJHSA-N
XLogP5.48
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid (CID 56968511) is 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)c(F)c(F)c2)[C@@H]1C.
What is the InChIKey of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The InChIKey is GWESAWGZZHTEPB-OLRZCDJHSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-16-28(18-13-21(30)27(32)22(31)14-18)40-29(38)35(16)15-23-19(6-8-25(33-23)34-10-3-11-34)20-12-17(5-9-26(36)37)4-7-24(20)39-2/h4,6-8,12-14,16,28H,3,5,9-11,15H2,1-2H3,(H,36,37)/t16-,28-/m0/s1.
What are the key properties of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 555.55 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 56968511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).