methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate

C16H25N3O6 — CID 134841482

IUPACmethoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
SMILESCOC(=O)OC(=O)[C@@H](C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C16H25N3O6/c1-8(2)10(15(21)25-16(22)23-5)6-12(18-19-17)13-7-11(9(3)4)14(20)24-13/h8-13H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1
InChIKeyXAUYIXMMKDBCKP-CYDGBPFRSA-N
MW355.39 g/mol
LogP3.22
Rot. Bonds7

About methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate

methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate (PubChem CID 134841482) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
PubChem CID134841482
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Namemethoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
SMILESCOC(=O)OC(=O)[C@@H](C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C16H25N3O6/c1-8(2)10(15(21)25-16(22)23-5)6-12(18-19-17)13-7-11(9(3)4)14(20)24-13/h8-13H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1
InChIKeyXAUYIXMMKDBCKP-CYDGBPFRSA-N
XLogP3.22
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The IUPAC name of methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate (CID 134841482) is methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate.
What is the SMILES notation for methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The canonical SMILES for methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate is COC(=O)OC(=O)[C@@H](C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C.
What is the InChIKey of methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The InChIKey is XAUYIXMMKDBCKP-CYDGBPFRSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-8(2)10(15(21)25-16(22)23-5)6-12(18-19-17)13-7-11(9(3)4)14(20)24-13/h8-13H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate has a molecular weight of 355.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl (2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate is sourced from PubChem (CID 134841482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).