tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate

C19H23NO6 — CID 134833693

IUPACtert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@]2(COC2=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H23NO6/c1-12-10-20(17(23)26-18(2,3)4)19(11-24-16(19)22)14(12)25-15(21)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14-,19-/m1/s1
InChIKeyVEQMZPKMLNRBMD-BBEGDGIKSA-N
MW361.39 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate

tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (PubChem CID 134833693) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
PubChem CID134833693
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nametert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@]2(COC2=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H23NO6/c1-12-10-20(17(23)26-18(2,3)4)19(11-24-16(19)22)14(12)25-15(21)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14-,19-/m1/s1
InChIKeyVEQMZPKMLNRBMD-BBEGDGIKSA-N
XLogP2.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482
Methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 45261446
1-Pyrrolidineacetic acid, 4-(benzoyloxy)-2-oxo-, ethyl ester, (+-)-
CID 13202147
1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 56666863
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
(2S,4R)-1-tert-butyl 2-methyl 4-((4-(difluoromethyl)benzoyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 124201573
Ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49786422
2-benzyl 1-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 10925282
(S)-2-benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 11472242

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (CID 134833693) is tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@]2(COC2=O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is VEQMZPKMLNRBMD-BBEGDGIKSA-N. The full InChI is InChI=1S/C19H23NO6/c1-12-10-20(17(23)26-18(2,3)4)19(11-24-16(19)22)14(12)25-15(21)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14-,19-/m1/s1.
What are the key properties of tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 134833693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).