ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate

C22H22F2N4O6 — CID 118303486

IUPACethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H22F2N4O6/c1-3-32-20(30)18-14(8-12-6-7-26-17(25)9-12)19(29)28(18)21(31)27-11(2)13-4-5-15-16(10-13)34-22(23,24)33-15/h4-7,9-11,14,18H,3,8H2,1-2H3,(H2,25,26)(H,27,31)/t11-,14-,18+/m1/s1
InChIKeyJISCDCOPZSDKDT-OMPKRAJASA-N
MW476.44 g/mol
LogP2.39
Rot. Bonds6

About ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 118303486) has the molecular formula C22H22F2N4O6 and a molecular weight of 476.44 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
PubChem CID118303486
Molecular FormulaC22H22F2N4O6
Molecular Weight476.44 g/mol
Exact Mass476.15
IUPAC Nameethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H22F2N4O6/c1-3-32-20(30)18-14(8-12-6-7-26-17(25)9-12)19(29)28(18)21(31)27-11(2)13-4-5-15-16(10-13)34-22(23,24)33-15/h4-7,9-11,14,18H,3,8H2,1-2H3,(H2,25,26)(H,27,31)/t11-,14-,18+/m1/s1
InChIKeyJISCDCOPZSDKDT-OMPKRAJASA-N
XLogP2.39
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate (CID 118303486) is ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is JISCDCOPZSDKDT-OMPKRAJASA-N. The full InChI is InChI=1S/C22H22F2N4O6/c1-3-32-20(30)18-14(8-12-6-7-26-17(25)9-12)19(29)28(18)21(31)27-11(2)13-4-5-15-16(10-13)34-22(23,24)33-15/h4-7,9-11,14,18H,3,8H2,1-2H3,(H2,25,26)(H,27,31)/t11-,14-,18+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 476.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 118303486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).