tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate

C20H25NO6 — CID 58773475

IUPACtert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12NC(=O)[C@H](CCOCc3ccccc3)[C@H]1COC2=O
InChIInChI=1S/C20H25NO6/c1-19(2,3)27-18(24)20-15(12-26-17(20)23)14(16(22)21-20)9-10-25-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,22)/t14-,15-,20+/m1/s1
InChIKeyZCWRAMATRDNTGE-SXGZJXTBSA-N
MW375.42 g/mol
LogP1.59
Rot. Bonds6

About tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate

tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate (PubChem CID 58773475) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
PubChem CID58773475
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Nametert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12NC(=O)[C@H](CCOCc3ccccc3)[C@H]1COC2=O
InChIInChI=1S/C20H25NO6/c1-19(2,3)27-18(24)20-15(12-26-17(20)23)14(16(22)21-20)9-10-25-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,22)/t14-,15-,20+/m1/s1
InChIKeyZCWRAMATRDNTGE-SXGZJXTBSA-N
XLogP1.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
methyl (2R,3R,4S)-2-(acetyloxymethyl)-3-hydroxy-4-methyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 101573519
methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 102360712
methyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 134941580
Benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 139214876
(4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione
CID 154710277
methyl (3S,3aS,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 164686756
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 58773491
2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
CID 58773495
tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 58773506
2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
CID 58773511

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate (CID 58773475) is tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate is CC(C)(C)OC(=O)[C@]12NC(=O)[C@H](CCOCc3ccccc3)[C@H]1COC2=O.
What is the InChIKey of tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is ZCWRAMATRDNTGE-SXGZJXTBSA-N. The full InChI is InChI=1S/C20H25NO6/c1-19(2,3)27-18(24)20-15(12-26-17(20)23)14(16(22)21-20)9-10-25-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,22)/t14-,15-,20+/m1/s1.
What are the key properties of tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate?
tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 58773475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).