tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate

C27H30N2O5 — CID 14506174

IUPACtert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H30N2O5/c1-5-12-20(25(31)34-27(2,3)4)28-22(19-15-10-7-11-16-19)23(24(28)30)29-21(17-33-26(29)32)18-13-8-6-9-14-18/h5-11,13-16,20-23H,1,12,17H2,2-4H3/t20-,21+,22+,23-/m0/s1
InChIKeyJOFMDUNCUJSJKH-AFXVXQJMSA-N
MW462.55 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate

tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate (PubChem CID 14506174) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
PubChem CID14506174
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Nametert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H30N2O5/c1-5-12-20(25(31)34-27(2,3)4)28-22(19-15-10-7-11-16-19)23(24(28)30)29-21(17-33-26(29)32)18-13-8-6-9-14-18/h5-11,13-16,20-23H,1,12,17H2,2-4H3/t20-,21+,22+,23-/m0/s1
InChIKeyJOFMDUNCUJSJKH-AFXVXQJMSA-N
XLogP4.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate (CID 14506174) is tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate is C=CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate?
The InChIKey is JOFMDUNCUJSJKH-AFXVXQJMSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-5-12-20(25(31)34-27(2,3)4)28-22(19-15-10-7-11-16-19)23(24(28)30)29-21(17-33-26(29)32)18-13-8-6-9-14-18/h5-11,13-16,20-23H,1,12,17H2,2-4H3/t20-,21+,22+,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate?
tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate has a molecular weight of 462.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate is sourced from PubChem (CID 14506174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).