(2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid

C18H22F2N2O4 — CID 67458705

IUPAC(2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C=C[C@H]1CC[C@@](c2ccc(F)nc2F)(C(C)(C)C)N1C(=O)O
InChIInChI=1S/C18H22F2N2O4/c1-17(2,3)18(12-6-7-13(19)21-15(12)20)10-9-11(22(18)16(24)25)5-8-14(23)26-4/h5-8,11H,9-10H2,1-4H3,(H,24,25)/t11-,18+/m0/s1
InChIKeyNBHNAEANOLITGV-BBATYDOGSA-N
MW368.38 g/mol
LogP3.47
Rot. Bonds3

About (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid

(2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid (PubChem CID 67458705) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
PubChem CID67458705
Molecular FormulaC18H22F2N2O4
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name(2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C=C[C@H]1CC[C@@](c2ccc(F)nc2F)(C(C)(C)C)N1C(=O)O
InChIInChI=1S/C18H22F2N2O4/c1-17(2,3)18(12-6-7-13(19)21-15(12)20)10-9-11(22(18)16(24)25)5-8-14(23)26-4/h5-8,11H,9-10H2,1-4H3,(H,24,25)/t11-,18+/m0/s1
InChIKeyNBHNAEANOLITGV-BBATYDOGSA-N
XLogP3.47
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid (CID 67458705) is (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid is COC(=O)C=C[C@H]1CC[C@@](c2ccc(F)nc2F)(C(C)(C)C)N1C(=O)O.
What is the InChIKey of (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid?
The InChIKey is NBHNAEANOLITGV-BBATYDOGSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c1-17(2,3)18(12-6-7-13(19)21-15(12)20)10-9-11(22(18)16(24)25)5-8-14(23)26-4/h5-8,11H,9-10H2,1-4H3,(H,24,25)/t11-,18+/m0/s1.
What are the key properties of (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid?
(2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-2-(2,6-difluoro-3-pyridinyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67458705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).