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

C22H31NO7 — CID 134939216

IUPAC5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2O[C@@H](CCCOCc3ccccc3)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-22(2,3)30-21(25)23-13-16-19(18(23)20(24)26-4)29-17(28-16)11-8-12-27-14-15-9-6-5-7-10-15/h5-7,9-10,16-19H,8,11-14H2,1-4H3/t16-,17-,18-,19-/m0/s1
InChIKeyDPBFCLOUBHZBLP-VJANTYMQSA-N
MW421.49 g/mol
LogP2.89
Rot. Bonds7

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

5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (PubChem CID 134939216) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
PubChem CID134939216
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2O[C@@H](CCCOCc3ccccc3)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-22(2,3)30-21(25)23-13-16-19(18(23)20(24)26-4)29-17(28-16)11-8-12-27-14-15-9-6-5-7-10-15/h5-7,9-10,16-19H,8,11-14H2,1-4H3/t16-,17-,18-,19-/m0/s1
InChIKeyDPBFCLOUBHZBLP-VJANTYMQSA-N
XLogP2.89
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-(2-[1,3]Dioxolan-2-yl-pyrrolidine-1-carbonyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 44458541
2-O-[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 76317472
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
N-Boc (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 134358842
N-Boc (2R,3R,4R)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 139427142
Benzyl (2R,3S,4R)-1-Boc-3-fluoro-4-hydroxypyrrolidine-2-carboxylate
CID 139427144

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (CID 134939216) is 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is COC(=O)[C@@H]1[C@H]2O[C@@H](CCCOCc3ccccc3)O[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The InChIKey is DPBFCLOUBHZBLP-VJANTYMQSA-N. The full InChI is InChI=1S/C22H31NO7/c1-22(2,3)30-21(25)23-13-16-19(18(23)20(24)26-4)29-17(28-16)11-8-12-27-14-15-9-6-5-7-10-15/h5-7,9-10,16-19H,8,11-14H2,1-4H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate has a molecular weight of 421.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 134939216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).