tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate

C22H27NO6 — CID 102360722

IUPACtert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
SMILESC=CC[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@]2(C(=O)OC(C)(C)C)C(=O)OC[C@H]12
InChIInChI=1S/C22H27NO6/c1-6-7-16-17-13-28-19(25)22(17,20(26)29-21(2,3)4)23(18(16)24)12-14-8-10-15(27-5)11-9-14/h6,8-11,16-17H,1,7,12-13H2,2-5H3/t16-,17-,22+/m1/s1
InChIKeyVSXQFKSIPCBRFW-YVHKJVDXSA-N
MW401.46 g/mol
LogP2.48
Rot. Bonds6

About tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate

tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate (PubChem CID 102360722) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
PubChem CID102360722
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nametert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
SMILESC=CC[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@]2(C(=O)OC(C)(C)C)C(=O)OC[C@H]12
InChIInChI=1S/C22H27NO6/c1-6-7-16-17-13-28-19(25)22(17,20(26)29-21(2,3)4)23(18(16)24)12-14-8-10-15(27-5)11-9-14/h6,8-11,16-17H,1,7,12-13H2,2-5H3/t16-,17-,22+/m1/s1
InChIKeyVSXQFKSIPCBRFW-YVHKJVDXSA-N
XLogP2.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2-carboxylic acid
CID 11192262
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562
3a-[(4-methoxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392225
tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate
CID 18604780
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
tert-butyl 2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]propanoate
CID 118496428
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 102197100

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate (CID 102360722) is tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate is C=CC[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@]2(C(=O)OC(C)(C)C)C(=O)OC[C@H]12.
What is the InChIKey of tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is VSXQFKSIPCBRFW-YVHKJVDXSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-7-16-17-13-28-19(25)22(17,20(26)29-21(2,3)4)23(18(16)24)12-14-8-10-15(27-5)11-9-14/h6,8-11,16-17H,1,7,12-13H2,2-5H3/t16-,17-,22+/m1/s1.
What are the key properties of tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate?
tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 102360722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).