tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C21H31NO6 — CID 134962338

IUPACtert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(CO)OC(C)(C)O[C@@H]2[C@H]1COCc1ccccc1
InChIInChI=1S/C21H31NO6/c1-19(2,3)27-18(24)22-13-21(14-23)17(26-20(4,5)28-21)16(22)12-25-11-15-9-7-6-8-10-15/h6-10,16-17,23H,11-14H2,1-5H3/t16-,17-,21-/m1/s1
InChIKeyXKTIMFRPXUTRDO-CBGDNZLLSA-N
MW393.48 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 134962338) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID134962338
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(CO)OC(C)(C)O[C@@H]2[C@H]1COCc1ccccc1
InChIInChI=1S/C21H31NO6/c1-19(2,3)27-18(24)22-13-21(14-23)17(26-20(4,5)28-21)16(22)12-25-11-15-9-7-6-8-10-15/h6-10,16-17,23H,11-14H2,1-5H3/t16-,17-,21-/m1/s1
InChIKeyXKTIMFRPXUTRDO-CBGDNZLLSA-N
XLogP2.71
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

Benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)carbamate
CID 12096654
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
((2S,3S,5R,7S,9S)-9-isopropyl-3,4-dimethyl-2-phenyl-1,6-dioxa-4-azaspiro[4.4]nonan-7-yl)methanol
CID 11483570
benzyl (2S,4R)-2-(hydroxymethyl)-4-(1-methylcyclobutyl)oxypyrrolidine-1-carboxylate
CID 144223185
benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
5-O-benzyl 4-O-methyl (4S)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 391521
methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 6712508
CarbaMicacid,N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-diMethyl-4H-cyclopenta-1,3-dioxol-4-yl]-,phenylMethyl ester
CID 21035776
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551879

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 134962338) is tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@]2(CO)OC(C)(C)O[C@@H]2[C@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is XKTIMFRPXUTRDO-CBGDNZLLSA-N. The full InChI is InChI=1S/C21H31NO6/c1-19(2,3)27-18(24)22-13-21(14-23)17(26-20(4,5)28-21)16(22)12-25-11-15-9-7-6-8-10-15/h6-10,16-17,23H,11-14H2,1-5H3/t16-,17-,21-/m1/s1.
What are the key properties of tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 134962338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).