ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate

C23H18ClF2N3O6 — CID 162596153

IUPACethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C#Cc2ccc(Cl)nc2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H18ClF2N3O6/c1-3-33-21(31)19-15(7-4-13-5-9-18(24)27-11-13)20(30)29(19)22(32)28-12(2)14-6-8-16-17(10-14)35-23(25,26)34-16/h5-6,8-12,15,19H,3H2,1-2H3,(H,28,32)/t12-,15-,19+/m1/s1
InChIKeyRSQLRQMEIQHMLQ-PEELUZDISA-N
MW505.86 g/mol
LogP3.27
Rot. Bonds4

About ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 162596153) has the molecular formula C23H18ClF2N3O6 and a molecular weight of 505.86 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-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-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
PubChem CID162596153
Molecular FormulaC23H18ClF2N3O6
Molecular Weight505.86 g/mol
Exact Mass505.09
IUPAC Nameethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C#Cc2ccc(Cl)nc2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H18ClF2N3O6/c1-3-33-21(31)19-15(7-4-13-5-9-18(24)27-11-13)20(30)29(19)22(32)28-12(2)14-6-8-16-17(10-14)35-23(25,26)34-16/h5-6,8-12,15,19H,3H2,1-2H3,(H,28,32)/t12-,15-,19+/m1/s1
InChIKeyRSQLRQMEIQHMLQ-PEELUZDISA-N
XLogP3.27
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.86
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-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-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate (CID 162596153) is ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-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-(6-chloro-3-pyridinyl)ethynyl]-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-(6-chloro-3-pyridinyl)ethynyl]-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](C#Cc2ccc(Cl)nc2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is RSQLRQMEIQHMLQ-PEELUZDISA-N. The full InChI is InChI=1S/C23H18ClF2N3O6/c1-3-33-21(31)19-15(7-4-13-5-9-18(24)27-11-13)20(30)29(19)22(32)28-12(2)14-6-8-16-17(10-14)35-23(25,26)34-16/h5-6,8-12,15,19H,3H2,1-2H3,(H,28,32)/t12-,15-,19+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 505.86 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 162596153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).