benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C22H31FN2O6 — CID 69172029

IUPACbenzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC1(OC)CO[C@H]2[C@@H]1N(C(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C[C@@H]2F
InChIInChI=1S/C22H31FN2O6/c1-14(2)10-17(24-21(27)30-12-15-8-6-5-7-9-15)20(26)25-11-16(23)18-19(25)22(28-3,29-4)13-31-18/h5-9,14,16-19H,10-13H2,1-4H3,(H,24,27)/t16-,17?,18+,19-/m0/s1
InChIKeyXVJQTGNGPLUWPP-GWAVRBHSSA-N
MW438.50 g/mol
LogP2.26
Rot. Bonds8

About benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 69172029) has the molecular formula C22H31FN2O6 and a molecular weight of 438.50 g/mol. Its IUPAC name is benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID69172029
Molecular FormulaC22H31FN2O6
Molecular Weight438.50 g/mol
Exact Mass438.22
IUPAC Namebenzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC1(OC)CO[C@H]2[C@@H]1N(C(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C[C@@H]2F
InChIInChI=1S/C22H31FN2O6/c1-14(2)10-17(24-21(27)30-12-15-8-6-5-7-9-15)20(26)25-11-16(23)18-19(25)22(28-3,29-4)13-31-18/h5-9,14,16-19H,10-13H2,1-4H3,(H,24,27)/t16-,17?,18+,19-/m0/s1
InChIKeyXVJQTGNGPLUWPP-GWAVRBHSSA-N
XLogP2.26
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 69172029) is benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate is COC1(OC)CO[C@H]2[C@@H]1N(C(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C[C@@H]2F.
What is the InChIKey of benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XVJQTGNGPLUWPP-GWAVRBHSSA-N. The full InChI is InChI=1S/C22H31FN2O6/c1-14(2)10-17(24-21(27)30-12-15-8-6-5-7-9-15)20(26)25-11-16(23)18-19(25)22(28-3,29-4)13-31-18/h5-9,14,16-19H,10-13H2,1-4H3,(H,24,27)/t16-,17?,18+,19-/m0/s1.
What are the key properties of benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 438.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 69172029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).