tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

C18H31NO5 — CID 129228912

IUPACtert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)OC(C)(C)C)[C@@]21C
InChIInChI=1S/C18H31NO5/c1-12(2)9-13-10-19(15(20)24-16(3,4)5)17(6)14(13)23-11-18(17,21-7)22-8/h9,13-14H,10-11H2,1-8H3/t13-,14-,17+/m1/s1
InChIKeyWONFGCLTBZWSCJ-CPUCHLNUSA-N
MW341.45 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 129228912) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID129228912
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)OC(C)(C)C)[C@@]21C
InChIInChI=1S/C18H31NO5/c1-12(2)9-13-10-19(15(20)24-16(3,4)5)17(6)14(13)23-11-18(17,21-7)22-8/h9,13-14H,10-11H2,1-8H3/t13-,14-,17+/m1/s1
InChIKeyWONFGCLTBZWSCJ-CPUCHLNUSA-N
XLogP2.97
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 129228912) is tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is COC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)OC(C)(C)C)[C@@]21C.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is WONFGCLTBZWSCJ-CPUCHLNUSA-N. The full InChI is InChI=1S/C18H31NO5/c1-12(2)9-13-10-19(15(20)24-16(3,4)5)17(6)14(13)23-11-18(17,21-7)22-8/h9,13-14H,10-11H2,1-8H3/t13-,14-,17+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-3a-methyl-6-(2-methylprop-1-enyl)-2,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 129228912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).