methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate

C9H11NO5 — CID 12647646

IUPACmethyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
SMILESCOC(=O)C1=C(N)O[C@H]2C(=O)O[C@H](C)[C@@H]12
InChIInChI=1S/C9H11NO5/c1-3-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h3-4,6H,10H2,1-2H3/t3-,4+,6-/m1/s1
InChIKeyIAORDWPEAKSAMV-ALEPSDHESA-N
MW213.19 g/mol
LogP-0.71
Rot. Bonds1

About methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate

methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate (PubChem CID 12647646) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
PubChem CID12647646
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Namemethyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
SMILESCOC(=O)C1=C(N)O[C@H]2C(=O)O[C@H](C)[C@@H]12
InChIInChI=1S/C9H11NO5/c1-3-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h3-4,6H,10H2,1-2H3/t3-,4+,6-/m1/s1
InChIKeyIAORDWPEAKSAMV-ALEPSDHESA-N
XLogP-0.71
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate with MolForge

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Related Compounds

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CID 161481341
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
CID 98504107
dimethyl (1R,2S,3S,6S,7S,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
CID 124924949
[(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate
CID 10843474
(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one
CID 163587675
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
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methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 14362764
methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate?
The IUPAC name of methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate (CID 12647646) is methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate?
The canonical SMILES for methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate is COC(=O)C1=C(N)O[C@H]2C(=O)O[C@H](C)[C@@H]12.
What is the InChIKey of methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate?
The InChIKey is IAORDWPEAKSAMV-ALEPSDHESA-N. The full InChI is InChI=1S/C9H11NO5/c1-3-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h3-4,6H,10H2,1-2H3/t3-,4+,6-/m1/s1.
What are the key properties of methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate?
methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate has a molecular weight of 213.19 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate is sourced from PubChem (CID 12647646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).