4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid

C26H30FN3O5 — CID 67315045

IUPAC4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(c2ccc(C=CC(=O)N(NC(=O)OC(C)(C)C)c3ccccc3)c(F)c2)C1
InChIInChI=1S/C26H30FN3O5/c1-26(2,3)35-25(34)28-30(19-8-6-5-7-9-19)23(31)13-12-17-10-11-18(14-22(17)27)20-15-29(4)16-21(20)24(32)33/h5-14,20-21H,15-16H2,1-4H3,(H,28,34)(H,32,33)
InChIKeyRBRZILVRRWXLFT-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.04
Rot. Bonds5

About 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid

4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 67315045) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid
PubChem CID67315045
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(c2ccc(C=CC(=O)N(NC(=O)OC(C)(C)C)c3ccccc3)c(F)c2)C1
InChIInChI=1S/C26H30FN3O5/c1-26(2,3)35-25(34)28-30(19-8-6-5-7-9-19)23(31)13-12-17-10-11-18(14-22(17)27)20-15-29(4)16-21(20)24(32)33/h5-14,20-21H,15-16H2,1-4H3,(H,28,34)(H,32,33)
InChIKeyRBRZILVRRWXLFT-UHFFFAOYSA-N
XLogP4.04
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid (CID 67315045) is 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid is CN1CC(C(=O)O)C(c2ccc(C=CC(=O)N(NC(=O)OC(C)(C)C)c3ccccc3)c(F)c2)C1.
What is the InChIKey of 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RBRZILVRRWXLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-26(2,3)35-25(34)28-30(19-8-6-5-7-9-19)23(31)13-12-17-10-11-18(14-22(17)27)20-15-29(4)16-21(20)24(32)33/h5-14,20-21H,15-16H2,1-4H3,(H,28,34)(H,32,33).
What are the key properties of 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid?
4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 483.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[3-(N-[(2-methylpropan-2-yl)oxycarbonylamino]anilino)-3-oxoprop-1-enyl]phenyl]-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67315045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).