(2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C19H20F3NO4 — CID 176816381

IUPAC(2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(F)c(F)cc1C(=O)N[C@@H]1C2CCC(C2=C(C)C)[C@]1(F)C(=O)O
InChIInChI=1S/C19H20F3NO4/c1-8(2)15-9-4-5-11(15)19(22,18(25)26)16(9)23-17(24)10-6-12(20)13(21)7-14(10)27-3/h6-7,9,11,16H,4-5H2,1-3H3,(H,23,24)(H,25,26)/t9?,11?,16-,19-/m1/s1
InChIKeyVLESNLCMWPACDY-YBCDHFEWSA-N
MW383.37 g/mol
LogP3.24
Rot. Bonds4

About (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 176816381) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID176816381
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name(2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(F)c(F)cc1C(=O)N[C@@H]1C2CCC(C2=C(C)C)[C@]1(F)C(=O)O
InChIInChI=1S/C19H20F3NO4/c1-8(2)15-9-4-5-11(15)19(22,18(25)26)16(9)23-17(24)10-6-12(20)13(21)7-14(10)27-3/h6-7,9,11,16H,4-5H2,1-3H3,(H,23,24)(H,25,26)/t9?,11?,16-,19-/m1/s1
InChIKeyVLESNLCMWPACDY-YBCDHFEWSA-N
XLogP3.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 176816381) is (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is COc1cc(F)c(F)cc1C(=O)N[C@@H]1C2CCC(C2=C(C)C)[C@]1(F)C(=O)O.
What is the InChIKey of (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VLESNLCMWPACDY-YBCDHFEWSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-8(2)15-9-4-5-11(15)19(22,18(25)26)16(9)23-17(24)10-6-12(20)13(21)7-14(10)27-3/h6-7,9,11,16H,4-5H2,1-3H3,(H,23,24)(H,25,26)/t9?,11?,16-,19-/m1/s1.
What are the key properties of (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 383.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4,5-difluoro-2-methoxybenzoyl)amino]-2-fluoro-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 176816381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).