methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate

C16H27NO7 — CID 11566389

IUPACmethyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]([C@H](C)NC(=O)OC(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H27NO7/c1-8(17-14(19)24-15(2,3)4)9-10-11(23-16(5,6)22-10)12(21-9)13(18)20-7/h8-12H,1-7H3,(H,17,19)/t8-,9-,10-,11-,12-/m0/s1
InChIKeyUHPCDPWYLLHXIS-HTFCKZLJSA-N
MW345.39 g/mol
LogP1.36
Rot. Bonds3

About methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate

methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 11566389) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
PubChem CID11566389
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Namemethyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]([C@H](C)NC(=O)OC(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H27NO7/c1-8(17-14(19)24-15(2,3)4)9-10-11(23-16(5,6)22-10)12(21-9)13(18)20-7/h8-12H,1-7H3,(H,17,19)/t8-,9-,10-,11-,12-/m0/s1
InChIKeyUHPCDPWYLLHXIS-HTFCKZLJSA-N
XLogP1.36
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate (CID 11566389) is methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate is COC(=O)[C@H]1O[C@@H]([C@H](C)NC(=O)OC(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate?
The InChIKey is UHPCDPWYLLHXIS-HTFCKZLJSA-N. The full InChI is InChI=1S/C16H27NO7/c1-8(17-14(19)24-15(2,3)4)9-10-11(23-16(5,6)22-10)12(21-9)13(18)20-7/h8-12H,1-7H3,(H,17,19)/t8-,9-,10-,11-,12-/m0/s1.
What are the key properties of methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate?
methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 11566389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).