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

C22H31FN2O6 — CID 67047525

IUPACbenzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate
SMILESCOC1(OC)COC2C(F)CN(C(=O)CCC(C)(C)NC(=O)OCc3ccccc3)C21
InChIInChI=1S/C22H31FN2O6/c1-21(2,24-20(27)30-13-15-8-6-5-7-9-15)11-10-17(26)25-12-16(23)18-19(25)22(28-3,29-4)14-31-18/h5-9,16,18-19H,10-14H2,1-4H3,(H,24,27)
InChIKeyLCOZZXKGNKRABQ-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.41
Rot. Bonds8

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

benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate (PubChem CID 67047525) has the molecular formula C22H31FN2O6 and a molecular weight of 438.50 g/mol. Its IUPAC name is benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate
PubChem CID67047525
Molecular FormulaC22H31FN2O6
Molecular Weight438.50 g/mol
Exact Mass438.22
IUPAC Namebenzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate
SMILESCOC1(OC)COC2C(F)CN(C(=O)CCC(C)(C)NC(=O)OCc3ccccc3)C21
InChIInChI=1S/C22H31FN2O6/c1-21(2,24-20(27)30-13-15-8-6-5-7-9-15)11-10-17(26)25-12-16(23)18-19(25)22(28-3,29-4)14-31-18/h5-9,16,18-19H,10-14H2,1-4H3,(H,24,27)
InChIKeyLCOZZXKGNKRABQ-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate (CID 67047525) is benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate is COC1(OC)COC2C(F)CN(C(=O)CCC(C)(C)NC(=O)OCc3ccccc3)C21.
What is the InChIKey of benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate?
The InChIKey is LCOZZXKGNKRABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O6/c1-21(2,24-20(27)30-13-15-8-6-5-7-9-15)11-10-17(26)25-12-16(23)18-19(25)22(28-3,29-4)14-31-18/h5-9,16,18-19H,10-14H2,1-4H3,(H,24,27).
What are the key properties of benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate?
benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate has a molecular weight of 438.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 67047525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).