(3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane

C28H34F2N4O10 — CID 144899919

About (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane

(3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane (PubChem CID 144899919) has the molecular formula C28H34F2N4O10 and a molecular weight of 624.59 g/mol. Its IUPAC name is (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane
• PubChem CID: 144899919
• Molecular Formula: C28H34F2N4O10
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.22
• IUPAC Name: (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane
• SMILES: CC.CC(C)C(=O)OCOC(O)Nc1cc(C[C@H]2C(=O)N(C(=O)NC(C)c3ccc4c(c3)OC(F)(F)O4)C2C(=O)O)ccn1
• InChI: InChI=1S/C26H28F2N4O10.C2H6/c1-12(2)23(36)39-11-40-25(38)31-19-9-14(6-7-29-19)8-16-20(22(34)35)32(21(16)33)24(37)30-13(3)15-4-5-17-18(10-15)42-26(27,28)41-17;1-2/h4-7,9-10,12-13,16,20,25,38H,8,11H2,1-3H3,(H,29,31)(H,30,37)(H,34,35);1-2H3/t13?,16-,20?,25?;/m1./s1
• InChIKey: ORMHVWWYTBZNJX-FUGOLVNUSA-N
• XLogP: 3.22
• TPSA: 185.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane?

The IUPAC name of (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane (CID 144899919) is (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane.

What is the SMILES notation for (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane?

The canonical SMILES for (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane is CC.CC(C)C(=O)OCOC(O)Nc1cc(C[C@H]2C(=O)N(C(=O)NC(C)c3ccc4c(c3)OC(F)(F)O4)C2C(=O)O)ccn1.

What is the InChIKey of (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane?

The InChIKey is ORMHVWWYTBZNJX-FUGOLVNUSA-N. The full InChI is InChI=1S/C26H28F2N4O10.C2H6/c1-12(2)23(36)39-11-40-25(38)31-19-9-14(6-7-29-19)8-16-20(22(34)35)32(21(16)33)24(37)30-13(3)15-4-5-17-18(10-15)42-26(27,28)41-17;1-2/h4-7,9-10,12-13,16,20,25,38H,8,11H2,1-3H3,(H,29,31)(H,30,37)(H,34,35);1-2H3/t13?,16-,20?,25?;/m1./s1.

What are the key properties of (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane?

(3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane has a molecular weight of 624.59 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane is sourced from PubChem (CID 144899919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).