7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

C17H21NO6 — CID 15234787

IUPAC7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)OCCO2
InChIInChI=1S/C17H21NO6/c1-2-21-15(19)14-10-17(23-8-9-24-17)12-18(14)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyXJYFQWGRQZCEKD-AWEZNQCLSA-N
MW335.36 g/mol
LogP1.70
Rot. Bonds4

About 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 15234787) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID15234787
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)OCCO2
InChIInChI=1S/C17H21NO6/c1-2-21-15(19)14-10-17(23-8-9-24-17)12-18(14)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyXJYFQWGRQZCEKD-AWEZNQCLSA-N
XLogP1.70
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate with MolForge

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
methyl N-[(benzyloxy)carbonyl]glycylprolylprolinate
CID 3245748
(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
2-O-[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-benzyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 76335671
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (CID 15234787) is 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is CCOC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)OCCO2.
What is the InChIKey of 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is XJYFQWGRQZCEKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO6/c1-2-21-15(19)14-10-17(23-8-9-24-17)12-18(14)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1.
What are the key properties of 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 8-O-ethyl (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 15234787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).