tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate

C15H23NO6 — CID 134962148

IUPACtert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate
SMILESCOC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1CC(=O)OC2(CC2)C1
InChIInChI=1S/C15H23NO6/c1-14(2,3)22-12(18)11(16-13(19)20-4)9-7-10(17)21-15(8-9)5-6-15/h9,11H,5-8H2,1-4H3,(H,16,19)/t9-,11-/m0/s1
InChIKeyXGPKGKWRVWPDFG-ONGXEEELSA-N
MW313.35 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate

tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate (PubChem CID 134962148) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate
PubChem CID134962148
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate
SMILESCOC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1CC(=O)OC2(CC2)C1
InChIInChI=1S/C15H23NO6/c1-14(2,3)22-12(18)11(16-13(19)20-4)9-7-10(17)21-15(8-9)5-6-15/h9,11H,5-8H2,1-4H3,(H,16,19)/t9-,11-/m0/s1
InChIKeyXGPKGKWRVWPDFG-ONGXEEELSA-N
XLogP1.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate?
The IUPAC name of tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate (CID 134962148) is tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate.
What is the SMILES notation for tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate?
The canonical SMILES for tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate is COC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1CC(=O)OC2(CC2)C1.
What is the InChIKey of tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate?
The InChIKey is XGPKGKWRVWPDFG-ONGXEEELSA-N. The full InChI is InChI=1S/C15H23NO6/c1-14(2,3)22-12(18)11(16-13(19)20-4)9-7-10(17)21-15(8-9)5-6-15/h9,11H,5-8H2,1-4H3,(H,16,19)/t9-,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate?
tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate has a molecular weight of 313.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate is sourced from PubChem (CID 134962148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).