(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide

C27H30FN4O6+ — CID 87648040

IUPAC(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OCCOC)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2F)cc1
InChIInChI=1S/C27H29FN4O6/c1-3-18-4-7-20(8-5-18)32(26(30)35)16-21(38-13-12-36-2)15-27(32,25(29)34)22-9-6-19(14-23(22)28)31-10-11-37-17-24(31)33/h1,4-9,14,21H,10-13,15-17H2,2H3,(H3-,29,30,34,35)/p+1/t21-,27-,32?/m1/s1
InChIKeyVZIXDPLEFGZRQS-ZOVNDFKWSA-O
MW525.56 g/mol
LogP1.37
Rot. Bonds8

About (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide

(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648040) has the molecular formula C27H30FN4O6+ and a molecular weight of 525.56 g/mol. Its IUPAC name is (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648040
Molecular FormulaC27H30FN4O6+
Molecular Weight525.56 g/mol
Exact Mass525.21
IUPAC Name(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OCCOC)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2F)cc1
InChIInChI=1S/C27H29FN4O6/c1-3-18-4-7-20(8-5-18)32(26(30)35)16-21(38-13-12-36-2)15-27(32,25(29)34)22-9-6-19(14-23(22)28)31-10-11-37-17-24(31)33/h1,4-9,14,21H,10-13,15-17H2,2H3,(H3-,29,30,34,35)/p+1/t21-,27-,32?/m1/s1
InChIKeyVZIXDPLEFGZRQS-ZOVNDFKWSA-O
XLogP1.37
TPSA134.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide (CID 87648040) is (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)C[C@H](OCCOC)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2F)cc1.
What is the InChIKey of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is VZIXDPLEFGZRQS-ZOVNDFKWSA-O. The full InChI is InChI=1S/C27H29FN4O6/c1-3-18-4-7-20(8-5-18)32(26(30)35)16-21(38-13-12-36-2)15-27(32,25(29)34)22-9-6-19(14-23(22)28)31-10-11-37-17-24(31)33/h1,4-9,14,21H,10-13,15-17H2,2H3,(H3-,29,30,34,35)/p+1/t21-,27-,32?/m1/s1.
What are the key properties of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 525.56 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-(2-methoxyethoxy)pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).