(2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one

C32H35BrN2O5 — CID 70994967

IUPAC(2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
SMILESCCCCOc1cc(Br)ccc1[C@@H]1[C@H](O[C@@]2(C)O[C@H](c3ccccc3)[C@H](C)N(C)C2=O)C(=O)N1c1ccccc1
InChIInChI=1S/C32H35BrN2O5/c1-5-6-19-38-26-20-23(33)17-18-25(26)27-29(30(36)35(27)24-15-11-8-12-16-24)40-32(3)31(37)34(4)21(2)28(39-32)22-13-9-7-10-14-22/h7-18,20-21,27-29H,5-6,19H2,1-4H3/t21-,27+,28-,29-,32+/m0/s1
InChIKeyZQRKWLFYZNHDHX-FJBVBXNRSA-N
MW607.55 g/mol
LogP6.44
Rot. Bonds9

About (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one

(2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one (PubChem CID 70994967) has the molecular formula C32H35BrN2O5 and a molecular weight of 607.55 g/mol. Its IUPAC name is (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one.

Molecular Properties

Compound Name(2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
PubChem CID70994967
Molecular FormulaC32H35BrN2O5
Molecular Weight607.55 g/mol
Exact Mass606.17
IUPAC Name(2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
SMILESCCCCOc1cc(Br)ccc1[C@@H]1[C@H](O[C@@]2(C)O[C@H](c3ccccc3)[C@H](C)N(C)C2=O)C(=O)N1c1ccccc1
InChIInChI=1S/C32H35BrN2O5/c1-5-6-19-38-26-20-23(33)17-18-25(26)27-29(30(36)35(27)24-15-11-8-12-16-24)40-32(3)31(37)34(4)21(2)28(39-32)22-13-9-7-10-14-22/h7-18,20-21,27-29H,5-6,19H2,1-4H3/t21-,27+,28-,29-,32+/m0/s1
InChIKeyZQRKWLFYZNHDHX-FJBVBXNRSA-N
XLogP6.44
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one?
The IUPAC name of (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one (CID 70994967) is (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one.
What is the SMILES notation for (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one?
The canonical SMILES for (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one is CCCCOc1cc(Br)ccc1[C@@H]1[C@H](O[C@@]2(C)O[C@H](c3ccccc3)[C@H](C)N(C)C2=O)C(=O)N1c1ccccc1.
What is the InChIKey of (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one?
The InChIKey is ZQRKWLFYZNHDHX-FJBVBXNRSA-N. The full InChI is InChI=1S/C32H35BrN2O5/c1-5-6-19-38-26-20-23(33)17-18-25(26)27-29(30(36)35(27)24-15-11-8-12-16-24)40-32(3)31(37)34(4)21(2)28(39-32)22-13-9-7-10-14-22/h7-18,20-21,27-29H,5-6,19H2,1-4H3/t21-,27+,28-,29-,32+/m0/s1.
What are the key properties of (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one?
(2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one has a molecular weight of 607.55 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one is sourced from PubChem (CID 70994967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).