2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate

C25H31N3O7 — CID 170757443

IUPAC2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate
SMILESC=CCOC(=O)N1C[C@@H](C(=O)N2C(=O)OC[C@H]2c2ccccc2)C2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H31N3O7/c1-5-11-33-21(30)26-12-18(25(14-26)15-27(16-25)22(31)35-24(2,3)4)20(29)28-19(13-34-23(28)32)17-9-7-6-8-10-17/h5-10,18-19H,1,11-16H2,2-4H3/t18-,19-/m0/s1
InChIKeyGYEVZSXJRYGDAN-OALUTQOASA-N
MW485.54 g/mol
LogP3.20
Rot. Bonds4

About 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate

2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate (PubChem CID 170757443) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate
PubChem CID170757443
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate
SMILESC=CCOC(=O)N1C[C@@H](C(=O)N2C(=O)OC[C@H]2c2ccccc2)C2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H31N3O7/c1-5-11-33-21(30)26-12-18(25(14-26)15-27(16-25)22(31)35-24(2,3)4)20(29)28-19(13-34-23(28)32)17-9-7-6-8-10-17/h5-10,18-19H,1,11-16H2,2-4H3/t18-,19-/m0/s1
InChIKeyGYEVZSXJRYGDAN-OALUTQOASA-N
XLogP3.20
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate with MolForge

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Related Compounds

tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170756315
(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756263
tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170759231
tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate
CID 174319000
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 134870532
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
(4S)-3-[(3R)-3-hydroxy-2,2-dimethylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134277901
benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
CID 53467473
tert-butyl 4,5-dimethyl-3-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)hexanoate
CID 21358821

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate (CID 170757443) is 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate is C=CCOC(=O)N1C[C@@H](C(=O)N2C(=O)OC[C@H]2c2ccccc2)C2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate?
The InChIKey is GYEVZSXJRYGDAN-OALUTQOASA-N. The full InChI is InChI=1S/C25H31N3O7/c1-5-11-33-21(30)26-12-18(25(14-26)15-27(16-25)22(31)35-24(2,3)4)20(29)28-19(13-34-23(28)32)17-9-7-6-8-10-17/h5-10,18-19H,1,11-16H2,2-4H3/t18-,19-/m0/s1.
What are the key properties of 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate?
2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate is sourced from PubChem (CID 170757443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).