tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate

C20H27NO6 — CID 58773525

IUPACtert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(CO)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C
InChIInChI=1S/C20H27NO6/c1-18(2,3)27-17(24)20(12-22)19(4)14(16(23)21-20)10-15(26-19)25-11-13-8-6-5-7-9-13/h5-9,14-15,22H,10-12H2,1-4H3,(H,21,23)/t14-,15+,19-,20-/m0/s1
InChIKeyGGYUVDUNSZVBOC-VZJWBNGJSA-N
MW377.44 g/mol
LogP1.53
Rot. Bonds5

About tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate

tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate (PubChem CID 58773525) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
PubChem CID58773525
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nametert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(CO)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C
InChIInChI=1S/C20H27NO6/c1-18(2,3)27-17(24)20(12-22)19(4)14(16(23)21-20)10-15(26-19)25-11-13-8-6-5-7-9-13/h5-9,14-15,22H,10-12H2,1-4H3,(H,21,23)/t14-,15+,19-,20-/m0/s1
InChIKeyGGYUVDUNSZVBOC-VZJWBNGJSA-N
XLogP1.53
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate with MolForge

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Related Compounds

(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 16724938
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
benzyl (2R,3S)-3-hydroxy-4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 72375349
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-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 139214875
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
methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 16724817
benzyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 58610455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate (CID 58773525) is tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate is CC(C)(C)OC(=O)[C@]1(CO)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C.
What is the InChIKey of tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?
The InChIKey is GGYUVDUNSZVBOC-VZJWBNGJSA-N. The full InChI is InChI=1S/C20H27NO6/c1-18(2,3)27-17(24)20(12-22)19(4)14(16(23)21-20)10-15(26-19)25-11-13-8-6-5-7-9-13/h5-9,14-15,22H,10-12H2,1-4H3,(H,21,23)/t14-,15+,19-,20-/m0/s1.
What are the key properties of tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?
tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 58773525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).