tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate

C28H33NO5 — CID 66586464

IUPACtert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
SMILESC=CC[C@H](c1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H33NO5/c1-5-12-23(21-15-10-7-11-16-21)24(18-25(30)34-28(2,3)4)26(31)29-22(19-33-27(29)32)17-20-13-8-6-9-14-20/h5-11,13-16,22-24H,1,12,17-19H2,2-4H3/t22-,23+,24?/m0/s1
InChIKeyNNTYBUBZPCVRJL-XAGPSQNTSA-N
MW463.57 g/mol
LogP5.28
Rot. Bonds9

About tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate

tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate (PubChem CID 66586464) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
PubChem CID66586464
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Nametert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
SMILESC=CC[C@H](c1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H33NO5/c1-5-12-23(21-15-10-7-11-16-21)24(18-25(30)34-28(2,3)4)26(31)29-22(19-33-27(29)32)17-20-13-8-6-9-14-20/h5-11,13-16,22-24H,1,12,17-19H2,2-4H3/t22-,23+,24?/m0/s1
InChIKeyNNTYBUBZPCVRJL-XAGPSQNTSA-N
XLogP5.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 59061299
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
(4R)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-phenyl-2-prop-2-enylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 67113562
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126
tert-butyl 2-[4-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]acetate
CID 156801488
tert-butyl (2R)-2-[(1R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]cyclopropyl]pent-4-enoate
CID 58913347
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
CID 161389702

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate?
The IUPAC name of tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate (CID 66586464) is tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate.
What is the SMILES notation for tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate?
The canonical SMILES for tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate is C=CC[C@H](c1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate?
The InChIKey is NNTYBUBZPCVRJL-XAGPSQNTSA-N. The full InChI is InChI=1S/C28H33NO5/c1-5-12-23(21-15-10-7-11-16-21)24(18-25(30)34-28(2,3)4)26(31)29-22(19-33-27(29)32)17-20-13-8-6-9-14-20/h5-11,13-16,22-24H,1,12,17-19H2,2-4H3/t22-,23+,24?/m0/s1.
What are the key properties of tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate?
tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate has a molecular weight of 463.57 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate is sourced from PubChem (CID 66586464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).