5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate

C18H23NO6 — CID 11450919

IUPAC5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-18(2)24-11-14-15(25-18)9-13(16(20)22-3)19(14)17(21)23-10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyQRRZKJNNQQMCMV-ZNMIVQPWSA-N
MW349.38 g/mol
LogP2.09
Rot. Bonds3

About 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate

5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate (PubChem CID 11450919) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
PubChem CID11450919
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-18(2)24-11-14-15(25-18)9-13(16(20)22-3)19(14)17(21)23-10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyQRRZKJNNQQMCMV-ZNMIVQPWSA-N
XLogP2.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate with MolForge

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Related Compounds

(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
N-Cbz-cis-4-Hydroxy-L-proline methyl ester
CID 688413
1-(Phenylmethyl) (2R,4R)-4-methoxy-1,2-pyrrolidinedicarboxylate
CID 11687747
(2S,4R)-1-[(benzyloxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 12849521
6-benzyl 5-tert-butyl (6S)-5-azaspiro(2.4)heptane-5,6-dicarboxylate
CID 25324051
(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
CID 69672712
(r)-1-Benzyl 2-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
CID 124632369
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

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate?
The IUPAC name of 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate (CID 11450919) is 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate?
The canonical SMILES for 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate is COC(=O)[C@@H]1C[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate?
The InChIKey is QRRZKJNNQQMCMV-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2)24-11-14-15(25-18)9-13(16(20)22-3)19(14)17(21)23-10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate?
5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate is sourced from PubChem (CID 11450919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).