benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

C25H37NO5 — CID 15107080

IUPACbenzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C(=C/[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C)C(C)C
InChIInChI=1S/C25H37NO5/c1-8-29-23(27)20(18(4)5)15-22-21(14-17(2)3)26(25(6,7)31-22)24(28)30-16-19-12-10-9-11-13-19/h9-13,15,17-18,21-22H,8,14,16H2,1-7H3/b20-15+/t21-,22-/m0/s1
InChIKeyKNKKLTZUODJTRX-MMEJHLCUSA-N
MW431.57 g/mol
LogP5.32
Rot. Bonds8

About benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 15107080) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID15107080
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Namebenzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C(=C/[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C)C(C)C
InChIInChI=1S/C25H37NO5/c1-8-29-23(27)20(18(4)5)15-22-21(14-17(2)3)26(25(6,7)31-22)24(28)30-16-19-12-10-9-11-13-19/h9-13,15,17-18,21-22H,8,14,16H2,1-7H3/b20-15+/t21-,22-/m0/s1
InChIKeyKNKKLTZUODJTRX-MMEJHLCUSA-N
XLogP5.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 15107080) is benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C(=C/[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C)C(C)C.
What is the InChIKey of benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is KNKKLTZUODJTRX-MMEJHLCUSA-N. The full InChI is InChI=1S/C25H37NO5/c1-8-29-23(27)20(18(4)5)15-22-21(14-17(2)3)26(25(6,7)31-22)24(28)30-16-19-12-10-9-11-13-19/h9-13,15,17-18,21-22H,8,14,16H2,1-7H3/b20-15+/t21-,22-/m0/s1.
What are the key properties of benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15107080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).