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

C19H25NO5 — CID 102050060

IUPACtert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-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]1OCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-13-10-20(17(22)25-18(2,3)4)19(12-24-16(19)21)15(13)23-11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/t13-,15-,19-/m1/s1
InChIKeyXNDIYZCCIWBMKE-ZXYWRSMDSA-N
MW347.41 g/mol
LogP2.75
Rot. Bonds3

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

tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (PubChem CID 102050060) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
PubChem CID102050060
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-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]1OCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-13-10-20(17(22)25-18(2,3)4)19(12-24-16(19)21)15(13)23-11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/t13-,15-,19-/m1/s1
InChIKeyXNDIYZCCIWBMKE-ZXYWRSMDSA-N
XLogP2.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
1,2-Pyrrolidinedicarboxylic acid, 2-ethenyl 1-(phenylmethyl) ester, (S)-
CID 3048970
N-Cbz-cis-4-Hydroxy-L-proline methyl ester
CID 688413

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (CID 102050060) is tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-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]1OCc1ccccc1.
What is the InChIKey of tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is XNDIYZCCIWBMKE-ZXYWRSMDSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13-10-20(17(22)25-18(2,3)4)19(12-24-16(19)21)15(13)23-11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/t13-,15-,19-/m1/s1.
What are the key properties of tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 102050060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).