5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate

C17H21NO6 — CID 10914634

IUPAC5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-17(2)23-12-9-18(13(14(12)24-17)15(19)21-3)16(20)22-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyFNQXFHRFMVDNGW-IHRRRGAJSA-N
MW335.36 g/mol
LogP1.70
Rot. Bonds3

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

5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (PubChem CID 10914634) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
PubChem CID10914634
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-17(2)23-12-9-18(13(14(12)24-17)15(19)21-3)16(20)22-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyFNQXFHRFMVDNGW-IHRRRGAJSA-N
XLogP1.70
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate with MolForge

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Related Compounds

(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
Benzyl 1-oxo-2-(propan-2-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154616
3-sec-Butyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid benzyl ester
CID 649379
(3aS,6R,7aR)-benzyl 2-isopropyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389809
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
1-Benzyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 14735129

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (CID 10914634) is 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is COC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The InChIKey is FNQXFHRFMVDNGW-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H21NO6/c1-17(2)23-12-9-18(13(14(12)24-17)15(19)21-3)16(20)22-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 10914634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).